On the sign structure of doped Mott insulators
DNA的复制课件-2023-2024学年高一下学期生物人教版(2019)必修2
C.这M个子代T₂噬菌体中,含32P的T₂噬菌体所占的比例为1/M
有2个,故其所占的比例为2/M,C 错误。培养足够长的时间,会出现 不含32P而含35S的T₂噬菌体,但一般不会出现含32P的大肠杆菌,D 错 误。
3 、在一个密闭的容器里,用含有同位素13C的脱氧核苷酸合成一个 DNA分子,然后加入普通的含12C的脱氧核苷酸,经n次复制后,所得DNA 分子中含¹2C的脱氧核苷酸链数与含13C的脱氧核苷酸链数之比是
特点 半保留复制;边解旋边复制;多起点复制;双向复制
结果 子链与母链结合,构成两个相同的新的DNA分子
意义 保持了遗传信息的连续性
总结规律
规律1:若 一 个DNA 复制n次。
1.在子代中共形成 2n 个DNA, 其中含有亲代
DNA链的DNA分子数 2 0 2.含有亲代DNA链的DNA分子数占DNA分子总
D . 含 1 0 0 个 碱 基 对 ( 其 中 胞 嘧 啶 6 0 个 ) 的 DNA复 制 3 次 共 需 要 2 8 0 个
2、用 DNA双链均被32P标记的一个T,噬菌体侵染被35S标记的大肠杆菌, 一段时间后释放出出了M个子代T₂噬菌体。下列有关叙述正确的是
()
A.用32P标记T₂噬菌体的方法与用35S标记大肠杆菌的方法相同
It has not eseaped our notice that the specife pairing we have postulated immediately guggests a p⁰ssible copying mechanism for the genetic materiaI.
Full details of the structure,including the conditions assumed in building it,together with a set of co-ordinatos for the atoms,will be published elsewhere.
沉降处理的参考文献
沉降处理的参考文献1. Shidehara, T., Osada, T., and Matsuo, T. (2010). Prediction model of ground deformations caused by excavation based on dynamic response analysis. Procedia Engineering, 8, 45-53.2. Peck, R.B. (1969). Advantages and limitations of the observational method in applied soil mechanics. Geotechnique, 19(2), 171-187.3. White, D.J., and Bolton, M.D. (2003). The effect of structure stiffness on ground movement induced by the tunnelling in soft ground. Geotechnique, 53(7), 733-743.4. Cacciola, P., and O’Reilly, M.P. (2009). Numerical analysis of the consolidation of a soft clay layer induced bya surcharge. Computers and Geotechnics, 36(1-2), 134-145.5. Chow, Y.K., and Hu, Y.Z. (2001). A numerical study of the consolidation of a soft ground under a strip footing. Geotechnique, 51(8), 701-707.6. Bienen, B., Thompson, P.D., and McCann, D.M. (2009). Impact of tunnelling on buildings in urban areas: How construction, site and building factors influence potential damage. Tunnelling and Underground Space Technology, 24(3), 311-322.7. Ng, C.W.W., Tang, W.H., and Wan, W.Y. (2005). A case study of the isolation of deep excavation-induced building movements using compensated foundation. Geotechnique, 55(6), 429-437.8. Poulos, H.G. (1971). Elastic solutions for soil and rock mechanics. Canadian Geotechnical Journal, 8(4), 532-543.9. Mitwally, H. (2012). Numerical simulation of the consolidation problem caused by deep excavations in clay deposits. International Journal of Advanced Structural Engineering, 4(3), 213-223.10. Peuchen, J., and Dias, D. (2016). Monitoring ofground deformations induced by tunnel excavation. Tunnelling and Underground Space Technology, 59, 40-50.以上是一些关于沉降处理的参考文献,这些文献涵盖了地质构造、地下挖掘、软土层固结、建筑物振动等方面的研究。
社会科学研究方法与论文写作智慧树知到期末考试章节课后题库2024年北京第二外国语学院
社会科学研究方法与论文写作智慧树知到期末考试答案章节题库2024年北京第二外国语学院1.What are key components of research design? ()答案:Timeframe.###Sampling Strategy.###Data Collection Methods.2.The following aspects of informed consent that are essential in researchethics include ().答案:Researchers explaining potential risks andbenefits.###Participants being allowed to withdraw from the study.3.When should all authors be included in the in-text citation, according to theAPA style? ()答案:When there are two authors.###When there are three to fiveauthors.4.What are some essential tips for writing an effective abstract? ()答案:Use keywords###Emphasize points differently from thepaper.###Use passive verbs5.Which statements are suggested solutions for improving the Methodologysection? ()答案:Eliminate the use of first-person pronouns.###Provide a clearrationale for the chosen methods.6.What's the difference between methodology and method? ()答案:Methodology encompasses the broader theoretical framework and guiding philosophy of the research process.###Methods encompass the specific techniques and procedures employed for data collection andanalysis.###Methodology is presented as a distinct section in aresearch thesis, explaining the overall approach and rationale.7.What are the downsides of mere listing in a literature review? ()答案:It does not present themes or identify trends.###It often indicatesa lack of critical synthesis.8.The common problems to be aware of in thesis writing include().答案:Excessive reliance on qualitative data###Lack of theoreticalsupport###Failure to integrate theory and practice.###Misuse of tense ponents that are typically embedded in the structure of an academicpaper, especially the journal article, include ()答案:Introduction###Results and Discussion10.Which of the following examples are misconducts? ()答案:Facilitating academic dishonesty.###Unauthorizedcollaboration###Misuse of Patients11.What are the three main elements of a definition, as mentioned in the lecture?()答案:Term, Category, and Features.12.In the Methods section, why is it important to detail the tools or materials fordata collection? ()答案:To explain how instruments to be used to answer researchquestions.13.Which is the method suggested to avoid plagiarism when summarizinginformation from sources? ()答案:Summarize immediately after reading without referring back tothe source.14.The purpose of control variables in research is ().答案:To keep certain factors constant and prevent them frominfluencing the dependent variable.15.What is the purpose of using sampling techniques in research? ()答案:To draw conclusions about the population based on data collected from the sample.16.According to Wallwork’s tips for the final check, what is one way to ensureyour paper is as good as possible before submission? ()答案:Anticipate referees’ comments.17.What does external validity assess? ()答案:The extent to which research findings can be applied orgeneralized to other situations and populations.18.Which of the following expressions are correctly used in the Methods Section?()答案:"We conducted the experiment in a controlled environment."19.Which of the following is NOT a recommended guideline for using tables in aresearch paper? ()答案:Using as many tables as possible to provide comprehensiveinformation.20.What does a structured abstract typically include to make it more readable?()答案:Eye-catching font for the title21.What is the main function of the preparation stage in writing a literaturereview? ()答案:To locate relevant literature and prepare for writing.22.The primary focus of academic integrity is ().答案:Fostering honesty and responsible behavior.23.The act of using someone else’s ideas and writings as your own can beconsidered as ().答案:Plagiarism24.Which step is NOT part of the suggested three-step approach for revisingyour paper? ()答案:Rewrite the entire paper.25.Which is not the reason for an overly broad title being problematic? ()答案:It encourages depth in the study.26. A good thesis or dissertation should tell the reader not just “what I havedone,” but “why what I have done matters.” ()答案:对27.Coherence in academic writing refers to the clarity of the thesis statementand the organization of the paper. ()答案:对28.The research methods section helps readers and reviewers gauge thetransparency, validity, and reliability of the research. ()答案:对29.Research papers are published to share new, original results and ideas withthe academic community. ()答案:对30.Relying solely on secondary sources ensures the originality of researchfindings. ()答案:错31.In introduction writing, it is recommended to delve into an exhaustive reviewof the entire field to provide comprehensive context. ()答案:错32.The Background Method in introduction writing kicks off by presenting aproblem and then addressing the solution. ()答案:错33.Multiculturalism seeks to enhance the self-esteem and identities ofmarginalized groups. ()答案:对34. A Doctoral-level literature review is typically less comprehensive than aMaster's-level literature review. ()答案:错35."Hoaxing" involves deliberately publishing false information with theintention of deceiving others. ()答案:对36.Reflecting on the research process at the end is essential for evaluating itsstrengths and limitations. ()答案:对37. A well-crafted title should engage a wide audience effectively. ()答案:对38.In order to avoid plagiarism, it is suggested to avoid citing references. ()答案:错39.Predicting difficulties and providing countermeasures in a research proposalis essential to show the depth of thinking and enlist expected guidance. ()答案:对40.Conducting a literature review is not necessary when selecting a researchtitle. ()答案:错41.What can authors do to ensure a timely publication in a journal that reviewspapers for job hunting purposes?()答案:Submit the manuscript without checking for errors###Seekinformation from editors about review times###Be efficient in making revisions42.When preparing a manuscript for publication, it is crucial to focus on ethicalstandards.()答案:对43.Why do researchers want to publish their papers?()答案:To share new results and ideas44.How can you identify an appropriate journal for publication? ()答案:Look for journals that publish work similar to your research.45.The editor-in-chief makes the final decision on whether a submitted paper isaccepted or rejected in the review process.()答案:对ing cut and paste extensively is recommended during the final check tosave time.()答案:错47.Exchanging texts with another student for proofreading is encouraged to findcareless errors in your own work.()答案:对48.What is the key idea that should be remembered by the audience from yourtalk?()答案:The key idea of your research49.Why is it important to avoid errors that may distort meaning in your writtenwork? ()答案:To enhance the quality of your writing###To ensure clarity ofcommunication50.What is the main purpose of doing a presentation?()答案:To engage, excite, and provoke the audience51.Making academic writing more tentative involves avoiding over-generalizations and using linguistic hedges and tentative phrases.()答案:对52.What is the purpose of the checklist questions provided for paper revision?()答案:To help improve the writing53.Which of the following are strategies for achieving cohesion in academicwriting? ()答案:Organizing the paper logically###Using transitional words andphrases###Employing reference words54.Redundancy and colloquialisms are considered desirable features ofconciseness in academic writing. ()答案:错55.What should you do when revising your paper writing to improve clarity andspecificity? ()答案:Be self-contained56.What are the characteristics of informative abstracts? ()答案:They may replace the need for reading the full paper###Theycommunicate specific information about the paper###They provide aconcise summary of the paper’s content57.Structured abstracts may have clear subheadings to mark different sections.()答案:对58.What is the recommended maximum word limit for a conference abstract?()答案:250 words59.Which tense is often used when writing an abstract? ()答案:Present tense60.The primary purpose of an informative abstract is to indicate the subjectsdealt with in a paper. ()答案:错61.What are some reasons for using citations in academic writing? ()答案:To show you are a member of a particular disciplinarycommunity###To acknowledge the intellectual property rights ofauthors###To avoid plagiarism62.Self-plagiarism is not considered an ethical concern in academic writing.()答案:错63.What is the primary purpose of citation in academic writing? ()答案:To acknowledge the intellectual property rights of authors64.What is self-plagiarism? ()答案:Presenting one's own previously published work as new65.All sources cited in the text must be documented in the References section.()答案:对66.Which type of conclusion is more common in research papers and theses andfocuses on summarizing research outcomes and aligning them with the initial thesis? ()答案:Thesis-oriented Conclusion67.What are the four sections typically found in the Conclusion section of aresearch paper, according to the material? ()答案:Summary of findings, implications, limitations, further studies68.What is one of the purposes of the conclusions chapter? ()答案:To forestall criticisms by identifying limitations of the research69.Which of the following are types of conclusions discussed in the material? ()答案:Summary type###Field-oriented conclusion###Evaluation type of conclusion###Recommendation type of conclusion70.The conclusion section in academic papers typically follows a uniformstructure across all disciplines.()答案:错71.What is one of the purposes of making comparisons with previous studies inacademic writing? ()答案:To justify the methods or procedures followed72.Which of the following is NOT mentioned as a common type of graphicalfigure in the material? ()答案:Map illustrations73.What can we do in demonstrating our research results in paper? ()答案:Use figures and tables to summarize data###Show the results ofstatistical analysis74.In which field are Qualitative Research methods often used?()答案:Liberal Arts and Social Sciences75.What factors should be considered when choosing research methods for athesis? ()答案:Traditional approaches.###Research questions andobjectives.###Nature of the subject matter.76.What does "Research Design" refer to in the research process?()答案:The overall plan guiding the research study.77.All the following moves are included in the method section except ().答案:Describing the commonly used methods in certain field.78.The research methods section in a thesis is often presented as a distinctsection, separate from the literature review.()答案:对79.What are the two core abilities essential for writing an effective literaturereview? ()答案:Information seeking and critical appraisal.80.Where can a literature review be placed in a research paper or thesis? ()答案:In different places depending on research goals and fieldconventions.81.Which type of literature review focuses on organizing literature aroundspecific research questions?()答案:Question-oriented review.82.The purpose of creating a visual representation, such as a literature map, isto replace the need for drafting concise summaries.()答案:错83.What are the recommended tenses to use when discussing the content of thesources in a literature review? ()答案:Simple Past.###Present Perfect.###Simple Present.84.What is the role of the Problem Statement in the Introduction? ()答案:Justify the importance of the research.85.Which is NOT one of the three methods could be used to write anintroduction? ()答案:Reference Method86.The location and structure of the introduction are standardized across alltypes of research theses. ()答案:错87.In Metadiscourse research, what is the recommended way for a researcher torefer to themselves in the introduction?()答案:Refer to themselves as "this thesis" or a specific section.88.What are the key elements included in Move 2 of the "Create a ResearchSpace" (CARS) framework?()答案:Identifying gaps in prior research.###Indicating a gap.89.What role do Research Grant Proposals play?()答案:Both securing financial support and convincing funding agencies.90.What questions does a research proposal eloquently answer? ()答案:How are you going to do it?###What do you plan toaccomplish?###Why do you want to do it?91.The "Aims/Purposes" section in a research proposal outlines the centralissues to be tackled in the study. ()答案:对92.To whom is a research proposal usually submitted for approval and support?()答案:Funding agencies, academic institutions, or research supervisors.93.What is the purpose of predicting difficulties and providing countermeasuresin the research proposal?()答案:To show the depth of thinking and enlist expected guidance.94.The recency of sources is crucial in research, and older sources are alwayspreferred for their depth.()答案:错95.Which database is specifically mentioned for searching Master's and DoctoralDissertations? ()答案:CNKI96.When conducting a critique of a study, what should be considered about themethods used?()答案:The validity for studying the problem.97.What is the primary characteristic of primary sources in research materialcollection? ()答案:They offer synthesized information from various perspectives. 98.What are common approaches to collecting primary source materialsmentioned in the lecture? ()答案:Surveys and questionnaires###Controlled experiments###One-on-one interviews99.What are potential mistakes in the title selection process? ()答案:Having unclear titles that do not convey the subjectmatter.###Using contemporary language to make the title appearoutdated.100.How does the researcher balance the focus of a research title?()答案:By clearly defining the scope of the study.101.What is the purpose of conducting a comprehensive literature review in the title selection process? ()答案:To identify gaps, controversies, or areas requiring furtherexploration.102.An overly narrow title might limit the potential impact and relevance of the research. ()答案:对103.What is the significance of a well-chosen title? ()答案:It significantly enhances the academic value of the work.104.What are key characteristics of deconstruction in literary theory? ()答案:Highlighting textual undecidability and paradoxes.###Challenging traditional assumptions about language and meaning.###Questioning binary oppositions.105.What distinguishes quantitative data from qualitative data in research? ()答案:Quantitative data are numerical, while qualitative data can bedescribed in words.106.What is the primary goal of case studies in applied linguistics? ()答案:To enhance understanding of a phenomenon, process, person, or group.107.Case studies use a single data source, such as interviews, to explore particular phenomena. ()答案:错108.What are the three types of cultural studies? ()答案:New historicism, postcolonialism, American multiculturalism. 109.The dependent variable in a study investigating the effects of different study methods on exam performance is ().答案:Exam performance110.What role does a moderating variable play in a research study? ().答案:It influences the strength or direction of the relationship between independent and dependent variables.111.External validity assesses the extent to which research findings can be applied to populations, settings, or conditions beyond the specific study. ()答案:对112.How does deduction differ from induction in research? ()答案:Deduction is the process of reasoning from general principles tospecific predictions.113.The purposes of research include ()答案:Solving real-world problems###Testing existingtheories###Meeting graduation requirements###Advancingknowledge114.The potential academic consequences for students who engage in academic dishonesty include ().答案:Monetary fines、Academic suspension and Expulsion from theInstitute115.The three key principles that experimental researchers need to carefully consider and implement before, during and after recruiting researchparticipants are ().答案:Anonymity###Informed consent###Confidentiality116.It is unethical to conduct research which is badly planned or poorly executed.()答案:对117.The primary focus of academic integrity in the context of research ethics is ().答案:Fostering responsibility and trustworthiness in academic work 118.The pillars of academic integrity include all the aspects except ()答案:Excellence119.The primary purpose of literature reviews in research articles is ().答案:To evaluate previously published material120.Methodological articles typically present highly technical materials, derivations, proofs, and details of simulations within the main body of thearticle. ()答案:对121.In a research article, many different sections can be found in empirical studies, including ().答案:Method###Literature review###Introduction###Discussion 122.According to the lecture, which step in the procedures of thesis writing involves drafting a title and abstract? ()答案:Step 1: Choice of Topic123.The primary use of case studies is ().答案:To illustrate a problem or shed light on research needs。
金刚石肖特基二极管的研究进展
between different metals and diamond crystals are studied. Then the preparation processes of transverse, vertical and pseudovertical device structures and their effect on forward, reverse and breakdown characteristics of the SBDs are analyzed. The
等特性持续受到研究人员的关注。 然而,传统的半导体材料仍存在导热性能不足、击穿电压较低,以及器件
功率和频率之间难以同时提升的问题。 特别是对于功率半导体器件来说,其作为电力系统中电能控制与转
换的核心部件,直接影响系统的电力损耗。 因此,开展新型功率半导体器件的研究十分必要。 超宽禁带半导
体金刚石具有热、电、声、光、机械等优异的材料特性,以及最优的器件品质因子,在高功率电子器件等方面有
基接触而得到。 目前,高性能金刚石肖特基二极管的研发仍有一些难题亟待解决。 首先,硼掺杂浓度和精度
难以控制;其次,金刚石难以形成异质 pn 结,不利于复杂器件结构的制备。 此外,高温条件下还可能引起肖
特基金属与 p 型金刚石之间的界面反应,进而影响器件的反向击穿特性。 本文从 p 型金刚石薄膜生长、金
qV i ≈W M - W S ,如图 2( b) 所示,其中 qV i 为扩散电势,W S 为真空能级到半导体费米能级的距离。 施加正向偏
压 V F 时,扩散电势减小[ qV′i = q( V i - V F ) ] 。 正偏时势垒高度变低,因此有利于从半导体向金属注入载流子,
形成了从半导体指向金属的电流( J SM ) ,如图 2( a) 所示。 图 2( c) 展示了施加反向偏压 V R 时的情形,扩散电
2017年GRE考试填空练习试题及答案解析5
13、 Nearly two-thirds of the country's mushroom crop is produced by 160 growers in a single county, thegreatest_________ growers anywhere. (A) cause of (B) agreement among (C) indication of (D) interaction between (E) concentration of 分析:本题构成"解释模式",空格填⼊名词+介词的结构,表⽰和前句表达意思⼀致的含义。
因为"这个国家⼏乎三分之⼆的蘑菇都是由⼀个郡的 160 个种植者⽣产的(Nearly two-thirds of the country's mushroomcrop is produced by 160 growers in a single county)",所以空格要体现这种数据特征。
A 原因;B 同意;C 指⽰;D 相互作⽤;E 浓度、密度。
E 选项是表⽰和数据有关的概念,为正确答案。
翻译:这个国家近 2/3 的蘑菇是由⼀个郡的 160 个种植者⽣产的,在任何地⽅这种种植者的集中程度都是的。
扩展:⽆ 14、 Despite many decades of research on the gasification of coal, the data accumulated are notdirectly_____________to environmental questions; thus a new program of research specifically addressing such questions is_______ (A) analogous...promising (B) transferable...contradictory (C) antithetical...unremarkable (D) applicable...warranted (E) pertinent...unnecessary 分析:空格 1 填⼊⼀个形容词,表⽰"积累的数据(data accumulated)"和"环境问题(environmental questions)"之间的关系;空格 2 填⼊⼀个形容词,表⽰对"新的研究项⽬(a new program of research)"的修饰。
δ-Pu态密度的动力学平均场理论研究
δ-Pu态密度的动力学平均场理论研究刘以良;肖培【摘要】利用局域密度近似结合动力学平均场理论研究了δ-Pu的态密度. 借助赫伯德模型下的多体哈密顿量, 并使用赫伯德 I方法进行杂质求解. 计算结果很好的呈现出了强关联电子体系的低赫伯德带以及高赫伯德带, 并可以呈现出费米能级处的准粒子Kondo共振峰.【期刊名称】《西南民族大学学报(自然科学版)》【年(卷),期】2010(036)006【总页数】4页(P1014-1017)【关键词】态密度;赫伯德模型;赫伯德;I近似【作者】刘以良;肖培【作者单位】西南民族大学电气信息工程学院,四川成都,610041;西南民族大学电气信息工程学院,四川成都,610041【正文语种】中文【中图分类】O56钚是一种剧毒的、人造的强放射性锕系元素, 在能源、军事、航天等领域有极为广泛的应用.其在固态下与元素周期表中其他元素相比, 显示出复杂而反常的属性:钚有6种晶体结构, 低温下(273-373 K)以α相的形式存在, α相晶胞中有16个原子, 随着温度的升高, 会经历一系列的相过渡, 最终形成结构相对简单的面心立方δ相(573 –723 K)和体心立方ε相(~773 – 923 K), 温度再高就会融化; 晶体中钚原子的体积与温度的关系反常, 在从α 向δ相的过渡中原子体积扩展明显, 大约增加了25%, 而在δ相内部呈现一热膨胀的负增长, 并且从α相向更高温度的ε相过渡中原子体积大约减少了5%; 反常的电磁行为, 与其他的重费米体系类似, 钚呈现反常的电阻行为, 但是它的6个相都是没有磁性的, 磁化系数非常的小, 并且相对而言与温度无关; 反常的光谱特征, 从钚的光子发射谱可以看到在费米能级处有一个较强且窄的类Kondo峰存在, 这个现象与钚具有较大的线性比热系数一致[1-2].这些奇特的性质主要是由Pu的5f电子引起的, 5f电子同时具有定域和离域的特征.这种情况下, 电子处于强关联状态, 尽管传统的密度泛函理论(DFT)基础上的第一性原理可以成功计算很多实际材料的电子结构, 而对于强关联电子体系,例如存在未满壳层的d电子或者f电子的体系, 电子运动受到的限制明显, 轨道较窄, 电子之间的库仑相互作用较大与其带宽数值相差不大, 甚至超过电子的动能.DFT/LDA得出的结果将不再可靠, 这是因为局域密度近似(LDA)建立在弱关联电子模型基础上, 对于强关联电子体系, 电子空间密度变化剧烈, 电子局域密度是一个常数的假设不再成立, 并且电子之间相互作用明显, 单电子不能再被看成在一个静态的平均场中运动, 因此DFT通常只能处理非定域的弱关联的电子体系.例如DFT会将绝缘体CoO和La2CuO错误的计算成为导体.鉴于强关联电子体系的重要性, 其处理仍是是当今凝聚态物理发展的一个重要方向, 找到一个就像DFT解决弱关联体系一样成功的解决强关联电子体系的第一性原理方法就显的尤为重要.典型的强关联电子体系第一性原理解决方法有LDA+U、LDA++以及Local GW等的方法[3-7], 然而这些方法相对比较粗糙.作为20世纪90年代发展起来的一种非微扰多体技术, 动力学平均场理论DMFT[8-9]及其团簇扩展CDMFT[10-11]可以同时考虑电子的能带特性和类原子特性, 为研究强关联电子体系提供了新的有效途径.尤其是将DFT/LDA与DMFT结合起来,用DFT/LDA 处理模型哈密顿量的若关联部分, 用DMFT处理体系的强关联部分的LDA+DMFT方法正逐渐被越来越多的科研人员认同并发展起来[12-13].LDA+DMFT方法已经被成功的用来解决一些过渡金属氧化物, 磁过渡金属以及Ce和Pu等稀土金属的光谱、传输以及热力学等的性质[14-17].本文首先简要介绍了DMFT方法的本质、物理思想、基本条件以及对应的哈密顿量的形式.然后在653K下,利用赫伯德模型和LDA+DMFT方法计算了δ-Pu的态密度(DOS), 其中使用了赫伯德 I近似解决杂质问题, 最后将计算结果与其他的理论以及实验结果进行了比较.DMFT的本质就是用一个单位量子杂质模型替代原来的晶格模型, 这个单位量子杂质模型镶嵌在一个自洽的有效媒介中, 并且自洽条件满足平移不变性和连贯性效应, 其根本的物理思想就是对于某个确定的晶格位,其动力学可以看成是位上的自由度与一个外部“浴室”的相互作用, 这个“浴室”是由给定晶格位周围其它位所有自由度产生的.具体而言, 就是除了某个特定晶格位外, 其他的晶格位上的库仑相互作用都用自能来代替, 而这个特定位上的电子之间有相互作用并可以在整个晶格中运动, 但是电子在其他的位上传播是通过自能产生的媒介而不是通过电子间的相互作用, DMFT引入的“单位问题”与安德森杂质问题是等价的, 而且安德森杂质问题需要通过自能与格林函数的关系(Dyson方程)自洽求解.杂质模型为量子多体问题的局域动力学提供了直观的图像, 鉴于杂质问题迄今已经历四十几年的发展并得到一系列可用的解法[5][8][12][17-20], 杂质模型问题成为 DMFT方法中非常重要的一环.空间的纬数越大, DMFT方法就越精确, 近似说来, 也就是晶格的配位数越高计算结果就越精确,达到无限纬极限时最精确[8-9][13], 所以DMFT方法迄今难以进行表面电子态的计算.对于具有强关联f电子的体系, DMFT计算是将哈密顿量进行如下的分解[17]:多带周期安德森模型的非相互作用部分描述库仑相互作用的局域贡献, 用一个关联项来补充上面的公式如下:为了避免双重计算, 需要将 LDA 哈密顿量中的库仑关联减去.LDA 哈密顿量中的库仑关联可以近似用库仑相互作用能的平均值给出.新的非相互作用哈密顿量如下:右边第一项可以用LDA方法计算, 右边第二项可以用DMFT方法计算.如上所示, 关联电子的哈密顿量虽然可以精确写出, 但是非常复杂无法精确求解, 甚至高于 10个晶格位时已经不能够得出数值解, 因此需要用到近似的方法, 这里DMFT就是一种强有力的考虑了电子关联的近似方法, 在DMFT中, 库仑关联的效应由局域近似的自能算符来表示, 自能Σ(iωn)和格林函数G(iωn)在虚 Matsubara频率iωn=iπ(2n+1)/ β 下得到.如果要计算光谱性质就需要实轴上的格林函数.为了进行LDA+DMFT计算, 我们用密度泛函理论的局域密度近似结合量子杂质求解模型完成一个完整的LDA+DMFT循环.首先DFT Code 用以产生δ-Pu在k空间哈密顿量矩阵, δ-Pu为面心立方结构, 在653K下的实验晶格参数为8.759 a.u.[21], 使用LDA作为交换关联势, 电子的波函数基矢使用线性响应muffin-tin 轨道(LMTO)和原子球近似(ASA), 鉴于δ-Pu处于顺磁性态, 实际自旋的数目为1, 并且在未考虑S-O耦合的情况下, 在6×6×6四面体网格分割的k空间, 哈密顿量在spdf的LMTO下写成16×16的矩阵.并得到满足7s6p6d5f上的总电子数为14的化学势为8.875 eV.其次, 使用了赫伯德-I近似来解决杂质问题, 赫伯德-I方法相对比较近似, 但是使用的计算时间比较短, 更加趋于反应Pu的原子特性, 因此其得到的结果可以为其他的杂质求解器提供参考, 取库仑相互作用的平均值U=F0=4.0 eV, 杂质能级为9.025 eV, 温度为653 K(0.0562 eV), 考虑自旋量子数, f 轨道的兼并度取14, 结合解析四面体方法求解格林函数, 并最终使用Pade近似将Matsubara频率下的格林函数和自能转化到实频下.得出δ-Pu的DOS,如图1所示.计算的结果与文献[16]吻合的很好, 并且呈现出强关联电子体系的一个典型的特征,即低赫伯德带以及高赫伯德带的存在, 将费米能级处态密度与实验光电谱进行比较, 如图 2所示.计算结果与实验测得的光电谱[22]有一定的吻合, 可以看到在费米能级处一个较强的准粒子Kondo共振峰的存在.然而由于赫伯德 I方法比较适宜计算顺磁Mott绝缘子的光电谱, 因此计算中并未得到费米能级处的连贯峰.由于DMFT方法的相对不成熟性, 以及其不是完整意义上的ab initio计算方法,需要半经验的参数, 使得各种计算结果以及与实验的吻合度有所差异[2][14-16][22].利用局域密度近似结合动力学平均场理论研究了653K下δ-Pu的态密度, 使用赫伯德模型下的多体哈密顿量,以及使用赫伯德 I近似进行杂质模型求解.计算结果很好的呈现出了强关联电子体系的低赫伯德带以及高赫伯德带, 并可以看到在费米能级处较强的准粒子 Kondo共振峰的存在.然而由于赫伯德 I方法不够精确, 并且更适宜计算顺磁Mott绝缘子的光电谱, 所以要想得到更加符合实验结果的光电谱就需要量子Monte Carlo(QMC)方法、精确对角化方法(ED)等相对精确的杂质解决器, 而且需要进一步考虑 f轨道的电子占有数、经过 DMFT循环后电荷密度改变对哈密顿量的影响、平均库仑相互作用、能级的兼并度、自旋轨道耦合、强关联指数等因素对计算结果的影响.【相关文献】[1] SAVRASOV S Y.Spectral density functionals for electronic structure calculations[J].Phys Rev B, 2004, 69:245101-245105.[2] ZHU J X, MCMAHAN A K, JONES M D, et al.Spectral properties of δ-plutonium: Sensitivity to 5f occupancy[J].Phys Rev B, 2007,76:145118-145123.[3] SAVRASOV S Y, KOTLIAR G.Ground State Theory of δ-Pu[J].Phys Rev L, 2000, 84: 3670-3675.[4] BOUCHET J, SIBERCHICOT B, JOLLET F, et al.Equilibrium properties of δ-Pu: LDA + U calculations (LDA ≡ local density approximation)[J].J Phys: Condens Matter, 2000, 12: 1723-1727.[5] ANISIMOVY V I, ARYASETIAWANZ F, LICHTENSTEIN A I.First-principles calculations ofthe electronic structure and spectra of strongly correlated systems: the LDA +Umethod[J].J Phys Condens Matter, 1997,9: 767-772.[6] LICHTENSTEINA I, KATSNELSON M I.Ab initio calculations of quasiparticle band structure in correlated systems: LDA++approach[J].Phys Rev B, 1998, 57: 6884-6889. [7] ZEIN N E, ANTROPOV V P.Self-Consistent Green Function Approach for Calculation of electronic Structure in Transition MetalS[J].Phys Rev L, 2002, 89: 126402-126407.[8] GEORGES N, KOTLIAR G, KRARTH W, et al.Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions[J].Rev Mod Phys, 1996, 68: 13-19.[9] KOTLIAR G, SAVRASOV S Y, HAULE K, et al.Electronic structure calculations with dynamical mean-field theory[J].Rev Mod Phys, 2006, 78: 865-871.[10] MAIER T, JARRELL M, HETTLER M H.Quantum cluster theory[J].Rev Mod Phys, 2005, 77: 1027-1033.[11] TREMBLAY A-M S, KYUNG B, SÉNÉCHAL D.Pseudogap and high-temperature superconductivity from weak to strong coupling.Towards a quantitative theory (Review Article) [J].Low Temperature Physics, 2006, 32: 424-428.[12] HELD K, NEKRASOV I A, KELLER G, et al.The LDA+DMFT Approach to Materials Strong Electronic Correlations, Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms[J].Lecture Notes, NIC Series, 2002(10): 175-181.[13] HELD K, ANDERSEN O K, FELDBACHERM, YAMASAKI A, et al.Bandstructure meets many-body theory: the LDA + DMFT method[J].J Phys: Condens.Matter, 2008, 20: 064202-064207.[14] SAVRASOV S Y, KOTLIAR G, ABRAHAMS E.Correlated electrons in δ-plutonium withina dynamicalmean-field picture[J].Nature, 2001, 410: 793-797.[15] SHIM J H, HAULE K, KOTLIAR G.Fluctuating valence in a correlated solid and the anomalous properties of δ-plutonium[J].Nature, 2007, 446: 513-519.[16] ZHU J X, JONES M D.Electronic Structure Calculations with Dynamical Mean Field Theory in δ-Pu[M].CONDENSED MATTER,MATERIALS SCIENCE, 2005.[17] NEKRASOV I A, HELD K.Calculation of photoemission spectra of the doped Mott insulator La1-xSrxTiO3 using LDA+DMFT(QMC) [J].Eur Phys J B, 2000, 18: 55-61.[18] ZOLFL M B, PRUSCHKE bining density-functional and dynamical-mean-field theory for L a1ÀxSrxTiO3[J].Phys Rev B,2000, 61: 12810-12815.[19] Haule k.Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base[J].Phys Rev B, 2007, 75: 155113-155117.[20] WERNER P, COMANAC A, MEDICI L D, et al.Continuous-Time Solver for Quantum Impurity Models[J].Phys Rev B, 2006, 97:076405-076409.[21] ARKO A J, JOYCE J J, MORALES L, et al.Electronic structure of α- and δ-Pu from photoelectron spectroscopy[J].Phys Rev B 2000, 62: 1773-1778.。
大学综合英语教程第一册Unit 3
5. What good manners does the writer suggest that we should display?
6. Do you agree with the writer that good manners with our families count the most? Justify your reply.
精品PPT
Pre-reading
Saying “Thank you.” — When do you say “Thank you” to others?
Do you say “Thank you” in the following situations?
someone holds a door open for you
Para. 1: a social phenomenon — many people in present times are not as polite as people in the past
Paras. 2 – 4:
the author’s viewpoint — one cannot be truly stylish without good manners, and good manners are a sort of hidden beauty secret Paras. 5-10: illustrations of good manners — the great power of some typical good manners and the good effects polite manners have on our own family members Para. 11: the author’s sincere wish — everyone would show good manners
the greeks assumed that the structure of language
The Greeks Assumed That the Structure of LanguageIntroductionLanguage is a fundamental aspect of human communication and plays a significant role in shaping our thoughts and ideas. The Greeks, renowned for their contributions to philosophy and literature, also pondered over the nature and structure of language. This article aims to delve intothe Greek assumptions regarding the structure of language, exploringtheir theories and implications.Origins of Greek Linguistic ThoughtThe Greek fascination with language can be traced back to prominent philosophers such as Plato and Aristotle. Plato believed that language was not a mere tool for communication but a reflection of the ultimate reality. According to him, words and their meanings were not arbitrarybut had a deeper connection to the essence of objects or concepts. Aristotle, on the other hand, studied language from a more empirical perspective, focusing on its function and structure.Greek Assumptions about Language StructureThe Greeks made several assumptions about the structure of language,which had a profound impact on subsequent linguistic thought. These assumptions include:1. Words Reflect RealityThe Greeks assumed that words had an inherent connection to the objectsor concepts they represented. They believed that through language, individuals could access and understand the true nature of reality. This assumption laid the foundation for the philosophical concept of “logos,” which refers to the relationship between words and reality.2. Language Is Composed of Basic ElementsThe Greeks recognized that language could be broken down into smaller units with distinctive meanings. They postulated that these basic elements, known as morphemes, combined to form words. This assumption paved the way for the development of morphological analysis in linguistics, which studies the internal structure of words.3. Syntax and Grammar Govern LanguageAncient Greek philosophers acknowledged the importance of syntax and grammar in organizing and conveying meaning. They recognized that language followed specific rules and structures that determined the relationships between words in a sentence. This assumption laid the groundwork for syntactical analysis, which explores the arrangement of words and phrases in a sentence.4. Language Is InnateThe Greeks assumed that the ability to acquire and understand language was innate to humans. They believed that language proficiency stemmed from natural predispositions rather than external influences. This assumption aligns with modern theories of language acquisition, such as Noam Chomsk y’s concept of a Universal Grammar.Implications of Greek Linguistic ThoughtThe Greek assumptions about language structure had far-reaching implications for various disciplines, including linguistics, philosophy, and literature. Some of these implications are:1. Language as a Mirror of RealityThe concept of language reflecting reality influenced subsequent philosophical and metaphysical thought. It prompted thinkers to explore the relationship between language, perception, and knowledge. This exploration ultimately shaped diverse philosophical schools, such as phenomenology and hermeneutics.2. Development of Linguistic AnalysisThe Greek assumptions regarding the composition of language elements and the importance of syntax and grammar laid the groundwork for linguistic analysis. These assumptions influenced the development of structural linguistics, generative grammar, and other linguistic theories that investigate the form and function of language.3. Influence on Literary StylesGreek linguistic thought permeated literary works, influencing writing styles and literary devices. Writers began incorporating rhetorical techniques, such as metaphors and analogies, to convey deeper meanings and evoke emotional responses. These techniques shaped the foundations of poetry, prose, and dramatic literature.4. Evolution of Language EducationThe Greek assumptions about language being innate and governed by rules contributed to the development of language education methodologies. They inspired instructional approaches that emphasize the systematic teaching of grammar, syntax, and vocabulary. These approaches continue to influence language teaching methodologies worldwide.ConclusionThe Greeks’ assumptions about the structure of language have left an indelible mark on human understanding and exploration of linguistic phenomena. Their belief that language reflects reality, the recognition of basic language elements, the importance of syntax and grammar, and the innate nature of language have shaped various disciplines. From philosophy to linguistics, and literature to education, the Greek assumptions continue to shape our understanding and appreciation of language.。
科技英语翻译1
► 2)通顺易懂 ► 译文的语言符合译语语法结构及表达习惯,容易为读者所理解和接受。
► A. When a person sees, smells, hears or touches something, then he is perceiving.
2. Cramped(狭窄的) conditions means that passengers’ legs cannot move around freely.
空间狭窄,旅客的两腿就不能自由活动。
3. All bodies are known to possess weight and occupy space.
忠实、通顺(普遍观点)
► 科技英语文章特点:(well-knit structure;tight logic;various styles)结构严谨,逻辑严密,文体多样
1. 科技翻译的标准:准确规范,通顺易懂,简洁明晰 1)准确规范
所谓准确,就是忠实地,不折不扣地传达原文的全部信息内容。 所谓规范,就是译文要符合所涉及的科学技或某个专业领域的专业语言表
实验结果等,而不是介绍这是这些结果,理论或现象是由谁发 明或发现的。
► In this section, a process description and a simplified process flowsheet are given for each DR process to illustrate the types of equipment used and to describe the flow of materials through the plant. The discussion does not mention all the variations of the flowsheet which may exist or the current status of particular plants. In the majority of the DR processes described in this section, natural gas is reformed in a catalyst bed with steam or gaseous reduction products from the reduction reactor. Partial oxidation processes which gasify liquid hydrocarbons, heavy residuals and coal are also discussed. The reformer and partial oxidation gasifier are interchangeable for several of the DR processes.
新教材同步备课2024春高中生物第3章基因的本质3.3DNA的复制课件新人教版必修2
(2)注意碱基的单位是“对”还是“个”。 (3)切记在DNA复制过程中,无论复制了几次,含有亲代脱氧 核苷酸单链的DNA分子都只有两个。 (4)看清试题中问的是“DNA分子数”还是“链数”,“含” 还是“只含”等关键词,以免掉进陷阱。
二、DNA分子的复制
例1.某DNA分子中含有1 000个碱基对(被32P标记),其中有胸腺 嘧啶400个。若将该DNA分子放在只含被31P标记的脱氧核苷酸的 培养液中让其复制两次,子代DNA分子相对分子质量平均比原来 减少 1 500 。
F2:
提出DNA离心
高密度带 低密度带 高密度带
低密度带 高密度带
一、DNA复制的推测—— 假说-演绎法
1.提出问题 2.提出假说
(1)演绎推理 ③分散复制
15N 15N
提出DNA离心
P:
3.验证假说
15N 14N
F1:
细胞分 裂一次
转移到含 14NH4Cl的培养 液中
提出DNA离心
细胞再 分裂一次
二、DNA分子的复制
例3.若亲代DNA分子经过诱变,某位点上一个正常碱基变成了5-溴 尿嘧啶(BU),诱变后的DNA分子连续进行2次复制,得到4个子 代DNA分子如图所示,则BU替换的碱基可能是( C )
A.腺嘌呤 C.胞嘧啶
B.胸腺嘧啶或腺嘌呤 D.鸟嘌呤或胞嘧啶
二、DNA分子的复制
例4. 5-BrU(5-溴尿嘧啶)既可以与A配对,又可以与C配对。将一 个正常的具有分裂能力的细胞,接种到含有A、G、C、T、5-BrU 五种核苷酸的适宜培养基上,至少需要经过几次复制后,才能实现 细胞中某DNA分子某位点上碱基对从T—A到G—C的替换( B )
On the Design of Structured Circuit Semantics
Arti cial Intelligence Laboratory The University of Michigan 1101 Beal Avenue Ann Arbor, Michigan 48109{2110 jaeho@
Abstract
Structured Circuit Semantics (SCS) is a formal semantics of robotic languages that can be used to explicitly represent the control behavior of various robotic control systems. Our approach to the design of SCS has been to incorporate the most essential features of other reactive plan execution systems in a compact, yet rich formal semantics. A formal speci cation of a reactive plan is essential for us to be able to generate a plan, reason about it, and communicate it among possibly multiple agents. Major design decisions include how to handle continuous actions and how to represent various agent behaviors such as nondeterministic behavior, best- rst behavior, and persistent behavior. Metalevel reasoning and multiple threads of execution are also important design factors. Currently our e ort is directed toward a semantics of multiagent robotic languait Semantics (SCS)1 as the need for clean execution semantics arose. SCS is a formal semantics of robotic languages that can be used to explicitly represent the control behavior of various robotic control systems. SCS extends the circuit semantics notion of Teleo-Reactive (T-R) programs (Nilsson 1992; Nilsson 1994) into a richer, yet compact, formal semantics. It also provides a basis for constructing new robotic systems with more understandable semantics which can be tailored to particular domain needs. In this paper, we brie y describe our SCS-based agent architecture and discuss our design decisions involved with both SCS and the agent architecture. The SCS, a general semantics for robotic control systems, can be directly transformed into the SCS language which is interpreted and executed by an interpreter. We have recently completed an implementation of an SCS-based agent architecture written in C++ to meet the needs of an e cient real-time robotic control. The complete system consists of the SCS interpreter, the world model, e ectors and sensors as shown in Figure 1. This e ort is directed at supplanting our previous implementation of PRS, UM-PRS, with a more general plan execution system that can be tailored to the control needs of our application domain. The SCS language has many useful built-in actions such as arithmetic operations, world model access and update operations, and general matching operations. In this section, we will describe major components of the SCS plan execution system.
Inhomogeneous d-wave superconducting state of a doped Mott insulator
cause the electronic structure in the copper-oxide plane to be inhomogeneous. Early neutron scattering [3], tunneling [4] and STM [5] data showed features that could be accounted for by inhomogeneity, but they were usually attributed to sample quality. The common view, which is largely based on the physics of ordinary metals, has been that the ionic potential in a high-quality crystal would be screened by phonons and by the carriers in the plane such that charges distribute uniformly and are accommodated by a homogeneous electronic structure; albeit that the latter has the tendency towards microscopic phase separation [6] due to strong electronic correlations. This viewpoint appears to be supported, to a certain extent, by transport [7] and photoemission [8] measurements on BSCCO which observe quasiparticles with relatively welldefined momentum, a mean-free path of about 100˚ A in the nodal direction, and a transport mean-free path of about 400˚ A. However, this conventional view has been seriously challenged by recent low-temperature STM measurements on BSCCO. [9–11] In Ref. [9], Pan et al. (here after referred to as we) observed spatially cross-correlated variations in the LDOS and the superconducting energy gap on a remarkably short length scale of about 14˚ A. We identified this as the gap amplitude coherence length 1
the majority of the sculpture must be inflated
the majority of the sculpture must be inflated The Art of Inflatable SculpturesIn recent years, inflatable sculptures have gained popularity in the art world. These sculptures are created using materials such as plastic or rubber and are inflated using an air pump. The majority of the sculpture must be inflated in order to achieve the desired shape and size.One of the benefits of inflatable sculptures is their portability. They can be easily deflated and transported to different locations, making them ideal for temporary installations or exhibitions. Additionally, inflatable sculptures are often cheaper to produce than traditional sculptures made from materials such as bronze or marble.Inflatable sculptures can take on a variety of shapes and sizes, ranging from small, intricate designs to large, towering structures. Some artists use inflatable sculptures to create immersive installations that visitors can walk through or interact with. Others use them as a way to explore themes such as consumer culture, identity, or the environment.One of the most well-known inflatable sculptures is "Cloud Gate," located in Chicago's Millennium Park. This massive sculpture, which measures 66 feet long and 33 feet high, is made from stainless steel and is covered in a mirror finish. When visitors stand beneath it, they can see their reflection distorted in the curved surface of the sculpture.While inflatable sculptures may seem like a whimsical addition to the art world, they also serve as a commentary on our society's obsession with consumerism and disposable culture. Many inflatable sculptures are designed to be temporary, lasting only a few days or weeks before being deflated and discarded. This serves as a reminder that even the most seemingly permanent structures are ultimately temporary.In conclusion, inflatable sculptures are a unique and innovative addition to the art world. They offer artists a new way to express their creativity and engage with audiences, while also serving as a commentary on our society's values and priorities. Whether you're a fan of contemporary art or simply appreciate the whimsy of inflatable sculptures, there is no denying their impact on the art world.。
First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlate
a rX iv:c ond-ma t/974231v1[c ond-m at.str-el]28A pr1997First-principles calculations of the electronic structure and spectra of strongly correlated systems:dynamical mean-field theory V.I.Anisimov,A.I.Poteryaev,M.A.Korotin,A.O.Anokhin Institute of Metal Physics,Ekaterinburg,GSP-170,Russia G.Kotliar Serin Physics Laboratory,Rutgers University,Piscataway,New Jersey 08854,USA Abstract A recently developed dynamical mean-field theory in the iterated per-turbation theory approximation was used as a basis for construction of the ”first principles”calculation scheme for investigating electronic struc-ture of strongly correlated electron systems.This scheme is based on Local Density Approximation (LDA)in the framework of the Linearized Muffin-Tin-Orbitals (LMTO)method.The classical example of the doped Mott-insulator La 1−x Sr x TiO 3was studied by the new method and the results showed qualitative improvement in agreement with experimental photoemission spectra.1Introduction The accurate calculation of the electronic structure of materials starting from first principles is a challenging problem in condensed matter science since un-fortunately,except for small molecules,it is impossible to solve many-electron problem without severe approximations.For materials where the kinetic energy of the electrons is more important than the Coulomb interactions,the most successful first principles method is the Density Functional theory (DFT)within the Local (Spin-)Density Ap-proximation (L(S)DA)[1],where the many-body problem is mapped into a non-interacting system with a one-electron exchange-correlation potential approxi-mated by that of the homogeneous electron gas.It is by now,generally accepted that the spin density functional theory in the local approximation is a reliable starting point for first principle calculations1of material properties of weakly correlated solids(For a review see[2]).The situation is very different when we consider more strongly correlated materials, (systems containing f and d electrons).In a very simplified view LDA can be regarded as a Hartree-Fock approximation with orbital-independent(averaged) one-electron potential.This approximation is very crude for strongly correlated systems,where the on-cite Coulomb interaction between d-(or f-)electrons of transition metal(or rare-earth metal)ions(Coulomb parameter U)is strong enough to overcome kinetic energy which is of the order of band width W.In the result LDA gives qualitatively wrong answer even for such simple systems as Mott insulators with integer number of electrons per cite(so-called”undoped Mott insulators”).For example insulators CoO and La2CuO4are predicted to be metallic by LDA.The search for a”first principle”computational scheme of physical proper-ties of strongly correlated electron systems which is as successful as the LDA in weakly correlated systems,is highly desirable given the considerable impor-tance of this class of materials and is a subject of intensive current research. Notable examples offirst principle schemes that have been applied to srongly correlated electron systems are the LDA+U method[3]which is akin to orbital-spin-unrestricted Hartree-Fock method using a basis of LDA wave functions,ab initio unrestricted Hartree Fock calculations[4]and the use of constrained LDA to derive model parameters of model hamiltonians which are then treated by exact diagonalization of small clusters or other approximations[5].Many interesting effects,such as orbital and charge ordering in transition metal compounds were successfully described by LDA+U method[6].However for strongly correlated metals Hartree-Fock approximation is too crude and more sophisticated approaches are needed.Recently the dynamical mean-field theory was developed[7]which is based on the mapping of lattice models onto quantum impurity models subject to a self-consistency condition.The resulting impurity model can be solved by var-ious approaches(Quantum Monte Carlo,exact diagonalization)but the most promising for the possible use in”realistic”calculation scheme is Iterated Per-turbation Theory(IPT)approximation,which was proved to give results in a good agreement with more rigorous methods.This paper is thefirst in a series where we plan to integrate recent devel-ompements of the dynamical meanfield approach with state of the art band structure calculation techniques to generate an”ab initio”scheme for the cal-culation of the electronic structure of correlated solids.For a review of the historical development of the dynamical meanfield approach in its various im-plementations see ref[7].In this paper we implement the dynamical mean-field theory in the iterated perturbation theory approximation,and carry out the band structure calculations using a LMTO basis.The calculational scheme is described in section2.We present results obtained applying this method to La1−x Sr x TiO3which is a classical example of strongly correlated metal.22The calculation schemeIn order to be able to implement the achievements of Hubbard model theory to LDA one needs the method which could be mapped on tight-binding model.The Linearized Muffin-Tin Orbitals(LMTO)method in orthogonal approximation[8]can be naturally presented as tight-binding calculation scheme (in real space representation):H LMT O= ilm,jl′m′,σ(δilm,jl′m′ǫil n ilmσ+t ilm,jl′m′ c†ilmσ c jl′m′σ)(1)(i-site index,lm-orbital indexes).As we have mentioned above,LDA one-electron potential is orbital-inde-pendent and Coulomb interaction between d-electrons is taken into account in this potential in an averaged way.In order to generalize this Hamiltonian by including Coulomb correlations,one must add interaction term:1H int=Un d(n d−1)(3)2(n d= mσn mσtotal number of d-electrons).3In LDA-Hamiltonianǫd has a meaning of the LDA-one-electron eigenvalue for d-orbitals.It is known that in LDA eigenvalue is the derivative of the total energy over the occupancy of the orbital:ǫd=ddn d (E LDA−E Coul)=ǫd−U(n d−12)(7)(q is an index of the atom in the elementary unit cell).In the dynamical mean-field theory the effect of Coulomb correlation is de-scribed by self-energy operator in local approximation.The Green function is:G qlm,q′l′m′(iω)=1The chemical potential of the effective medium µis varied to satisfy Luttinger theorem condition:1d(iωn)Σ(iωn)=0(11)In iterated perturbation theory approximation the anzatz for the self-energy is based on the second order perturbation theory term calculated with”bath”Green function G0:Σ0(iωs)=−(N−1)U21kT,Matsubara frequenciesωs=(2s+1)πβ;s,n integer numbers.The termΣ0is renormalized to insure correct atomic limit:Σ(iω)=Un(N−1)+AΣ0(iω)β iωn e iωn0+G(iωn)),B=U[1−(N−1)n]−µ+ µn0(1−n0)(15)n0=1iω+µ−∆(iω)+δµ+n(N−1)β iωn e iωn0+G CP A(iωn)(18) D[n]=n iωn e iωn0+1energy to time variables and back:G0(τ)=1V Bd k[z−H(k,z)]−1(24)After diagonalization,H(k,z)matrix can be expressed through diagonal matrix of its eigenvalues D(k,z)and eigenvectors matrix U(k,z):H(k,z)=U(k,z)D(k,z)U−1(k,z)(25) and Green function:G(z)=1V Bd k U in(k,z)U−1nj(k,z)V Bvd kU in(k,z)U−1nj(k,z)V B(28)6v is tetrahedron volumer n i=(z−D n(k i,z))2k(=j)(D n(k k,z)−D n(k j,z))ln[(z−D n(k j,z))/(z−D n(k i,z)]1+a2(z−z2)1(30)where the coefficients a i are to be determined so that:C M(z i)=u i,i=1,...,M(31) The coefficients a i are then given by the recursion:a i=g i(z i),g1(z i)=u i,i=1,...,M(32)g p(z)=g p−1(z p−1)−g p−1(z)3ResultsWe have applied the above described calculation scheme to the doped Mott insulator La1−x Sr x TiO3is a Pauli-paramagnetic metal at room tem-perature and below T N=125K antiferromagnetic insulator with a very small gap value(0.2eV).Doping by a very small value of Sr(few percent)leads to the transition to paramagnetic metal with a large effective mass.As photoemission spectra of this system also show strong deviation from the noninteracting elec-trons picture,La1−x Sr x TiO3is regarded as an example of strongly correlated metal.The crystal structure of LaTiO3is slightly distorted cubic perovskite.The Ti ions have octahedral coordination of oxygen ions and t2g-e g crystalfield splitting of d-shell is strong enough to survive in solid.On Fig.1the total and partial DOS of paramagnetic LaTiO3are presented as obtained in LDA calculations (LMTO method).On3eV above O2p-band there is Ti-3d-band splitted on t2g and e g subbands which are well separated from each other.Ti4+-ions have d1 configuration and t2g band is1/6filled.As only t2g band is partiallyfilled and e g band is completely empty,it is reasonable to consider Coulomb correlations between t2g−electrons only and degeneracy factor N in Eq.(12)is equal6.The value of Coulomb parameter U was calculated by the supercell procedure[9]regarding only t2g−electrons as localized ones and allowing e g−electrons participate in the screening.This cal-culation resulted in a value3eV.As the localization must lead to the energy gap between electrons with the same spin,the effective Coulomb interaction will be reduced by the value of exchange parameter J=1eV.So we have used effective Coulomb parameter U eff=2eV.The results of the calculation for x=0.06(dop-ing by Sr was immitated by the decreasing on x the total number of electrons) are presented in the form of the t2g-DOS on Fig.2.Its general form is the same as for model calculations:strong quasiparticle peak on the Fermi energy and incoherent subbands below and above it corresponding to the lower and upper Hubbard bands.The appearance of the incoherent lower Hubbard band in our DOS leads to qualitatively better agreement with photoemission spectra.On Fig.3the exper-imental XPS for La1−x Sr x TiO3(x=0.06)[12]is presented with non-interacting (LDA)and interacting(IPT)occupied DOS broadened to imitate experimental resolution.The main correlation effect:simultaneous presence of coherent and incoherent band in XPS is successfully reproduced in IPT calculation.However, as one can see,IPT overestimates the strength of the coherent subband.4ConclusionsIn this publication we described how one can interface methods for realistic band structure calculations with the recently developed dynamical meanfield8technique to obtain a fully”ab initio”method for calculating the electronic spectra of solids.With respect to earlier calculations,this work introduces several method-ological advances:the dynamical meanfield equations are incorporated into a realistic electronic structure calculation scheme,with parameters obtained from afirst principle calculation and with the realistic orbital degeneracy of the compound.To check our method we applied to doped titanates for which a large body of model calculation studies using dynamical meanfield theory exists.There results are very encouraging considering the experimental uncertainties of the analysis of the photoemission spectra of these compounds.We have used two relative accurate(but still approximate)methods for the solution of the band structure aspect and the correlation aspects of this problem:the LMTO in the ASA approximation and the IPT approximation. In principle,one can use other techniques for handling these two aspects of the problem and further application to more complicated materials are necessary to determine the degree of quantitative accuracy of the method.9References[1]Hohenberg P.and Kohn W.,Phys.Rev.B136,864(1964);Kohn W.andSham L.J.,ibid.140,A1133(1965)[2]R.O.Jones,O.Gunnarsson,Reviews of Modern Physics,v61,689(1989)[3]Anisimov V.I.,Zaanen J.and Andersen O.K.,Phys.Rev.B44,943(1991)[4]S.Massida,M.Posternak, A.Baldareschi,Phys.Rev.B46,11705(1992);M.D.Towler,N.L.Allan,N.M.Harrison,V.R.Sunders,W.C.Mackrodt,E.Apra,Phys.Rev.B50,5041(1994);[5]M.S.Hybertsen,M.Schlueter,N.Christensen,Phys.Rev.B39,9028(1989);[6]Anisimov V.I.,Aryasetiawan F.and Lichtenstein A.I.,J.Phys.:Condens.Matter9,767(1997)[7]Georges A.,Kotliar G.,Krauth W.and Rozenberg M.J.,Reviews of ModernPhysics,v68,n.1,13(1996)[8]O.K.Andersen,Phys.Rev.B12,3060(1975);Gunnarsson O.,Jepsen O.andAndersen O.K.,Phys.Rev.B27,7144(1983)[9]Anisimov V.I.and Gunnarsson O.,Phys.Rev.B43,7570(1991)[10]Lambin Ph.and Vigneron J.P.,Phys.Rev.B29,3430(1984)[11]Vidberg H.J.and Serene J.W.,Journal of Low Temperature Physics,v29,179(1977)[12]A.Fujimori,I.Hase,H.Namatame,Y.Fujishima,Y.Tokura,H.Eisaki,S.Uchida,K.Takegahara,F.M.F de Groot,Phys.Rev.Lett.69,1796(1992).(Actually in this article the chemical formula of the sample was LaTiO3.03, but the excess of oxygen produce6%holes which is equivalent to doping of 6%Sr).105Figure captionsFig.1.Noninteracting(U=0)total and partial density of states(DOS)for LaTiO3.Fig.2.Partial(t2g)DOS obtained in IPT calculations in comparison with noninteracting DOS.Fig.3.Experimental and theoretical photoemission spectra of La1−x Sr x TiO3 (x=0.06).11)LJ 7L G H J '26 V W D W H H 9 D W R P (QHUJ\ H97L G W J7RWDO /D7L2 '26 V W D W H H 9 F H O O3HUWXUEDWHG)LJ'26 V W D W H V H 9 (QHUJ\ H98QSHUWXUEDWHG,Q W H Q V L W \ H 9(QHUJ\ H9。
2015 年第一届凝聚态物理会议
18:30-19:10 8:30-12:00
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薛其坤 院士(致辞)
清华大学大礼堂
于渌 院士(大会报告)
汤超 教授(大会报告)
清华观畴园(万人食堂) 午餐
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简少恺 清华大学高 Correlated double-Weyl semimetals with Coulomb interactions: possible applications to
等研究院 HgCr2Se4 and SrSi2
2
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时间:2015 年 7 月 15 日上午 9:00-12:00 主持人:陈曦 教授,清华大学物理系
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报告人 向涛 院士 中国科学院物理研究所 薛其坤 院士 清华大学 于渌 院士 中国科学院物理研究所
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15:25-15:50 贾爽 北京大学 外尔半金属的输运性质
浙江高考满分英语作文
The Zhejiang Gaokao,known as one of the most challenging academic examinations in China,places a significant emphasis on the English language,especially in the writing section.A fullscore English essay in the Zhejiang Gaokao is a testament to a students mastery of the language,their ability to articulate thoughts clearly,and their capacity to engage with complex ideas.Key Components of a FullScore English Essay1.Clear and Engaging Introduction:A strong introduction sets the tone for the essay.It should be concise,capturing the readers attention and providing a clear statement of the essays purpose.2.Coherent Structure:The essay should have a logical flow,with each paragraph building on the last.This includes a clear thesis statement,welldeveloped body paragraphs,and a conclusion that summarizes the main points.3.Rich Vocabulary:The use of a wide range of vocabulary demonstrates a deep understanding of the English language.It is important to use words appropriately and avoid repetition.4.Correct Grammar and Punctuation:Proper grammar and punctuation are essential for clarity and professionalism.A fullscore essay will have minimal grammatical errors and will use punctuation effectively to enhance the meaning of sentences.5.Evident Critical Thinking:The essay should show the students ability to analyze and evaluate information,presenting a balanced view and considering different perspectives.6.Effective Use of Examples and Evidence:Supporting the argument with relevant examples and evidence strengthens the essays说服力.These should be clearly related to the thesis and contribute to the overall argument.7.Convincing Argumentation:The essay should present a compelling argument that persuades the reader of the writers viewpoint.This involves logical reasoning and a clear presentation of ideas.8.Proper Formatting and Presentation:The essay should be neatly written or typed,with appropriate paragraph spacing and margins.The presentation of the essay can impact the readers first impression.Example of a FullScore English Essay PromptSuppose the prompt for the essay is:The role of technology in education is becoming increasingly significant.Discuss the advantages and disadvantages of integrating technology into the classroom.Example IntroductionIn the21st century,technology has become an integral part of our daily lives,and its influence on education is undeniable.While some argue that the integration of technology in classrooms enhances learning experiences,others express concerns about its potential drawbacks.Body ParagraphsAdvantages of Technology in Education:Discuss how technology can personalize learning,provide access to a wealth of information,and engage students through interactive tools.Disadvantages of Technology in Education:Address the potential for distraction,the digital divide,and the risk of overreliance on technology at the expense of critical thinking skills.Example ConclusionIn conclusion,while the integration of technology in education presents both opportunities and challenges,it is clear that when used thoughtfully,technology can significantly enhance the educational experience.It is the responsibility of educators to balance these tools with traditional teaching methods to foster a holistic learning environment.Final ThoughtsAchieving a full score in the Zhejiang Gaokao English essay requires a combination of linguistic proficiency,critical thinking,and effective communication skills.Students should practice writing essays under timed conditions to prepare for the exam and seek feedback from teachers to refine their writing skills.。
网络决策分析的积因子方法
2004年9月系统工程理论与实践第9期 文章编号:100026788(2004)0920090208网络决策分析的积因子方法刘奇志(空军指挥学院科研部;中国人民大学信息学院,北京100089)摘要: 提出一种改进的网络决策分析方法,这个方法利用有向图及有向图相关的矩阵、将层次分析方法的积因子方法(方案合成排序应用乘积而不是相加)推广到一般的网络决策分析问题Λ文章对照传统的方法阐述了网络决策分析积因子法的步骤及特点Λ关键词: 层次分析;网络分析;决策方法中图分类号: N945.25 文献标识码: A T he P roduct M ethod of A nalytic N etw o rk P rocessL I U Q i2zh i(A ir Fo rce A cadem y;Info r m ati on Schoo l,R enm in U niversity of Ch ina,Beijing100089Ch ina)Abstract: In th is paper a new decisi on m ethod fo r analytic netw o rk p rocess is p ropo sed.In them ethod the concep ts of directed graph and related m atrix is used.It is p roved that the m ethod isexpanded from P roduct A H P(in the m ethod w hen synthesizing h ierarchy results,p roduct no t sum isused)and can deal w ith general netw o rk structured p roblem.Key words: A H P(analytic h ierarchy p rocess);AN P(analytic netw o rk p rocess);decisi on m ethod1 引言层次分析方法(A nalytic H ierarchy P rocess缩写为A H P)采用定性和定量相结合的手段进行决策,能使决策过程量化,因此,在经济、管理、军事等领域中得到了广泛的使用和好评Λ近年来这个方法又被推广到更一般的情况——允许准则反馈的决策问题,称为网络分析(A nalytic N etw o rk P rocess缩写为AN P)Λ由于网络一词在计算机、电子和通信领域被广泛使用且有特定的内涵,所以为能准确地表达本文所说的“网络分析”的含义,我们使用网络决策分析Λ层次分析是网络决策分析的特例,网络决策分析是层次分析的推广Λ最早提出层次分析方法并将其推广到网络决策分析的是T.L.Saaty教授,他在准则合成过程中使用加权和,处理含有带反馈的网络决策分析时使用了超矩阵工具Λ加权和的合成规则是造成逆序的根源,逆序现象的出现使层次分析方法受到批评和挑战ΛT.L.Saaty教授一方面认为使用加权和造成的逆序是合理的,另一方面他及其他一些研究者为克服逆序现象提出了不少改进的方法Λ积因子方法最初也是为克服层次分析中的逆序而提出的改进方法,它将“方案”和“准则”的概念严格区分,在准则合成过程中用幂指数积代替加权和文献[1,2]Λ后来积因子方法又被证明了在一定的条件下它是唯一的保序方法[3,4]ΛT.L.Saaty教授不赞成在准则合成过程中使用幂指数积,其中一个重要的理由是难以把这种方法推广到带反馈的网络决策分析Λ本文将层次分析的积因子方法推广到一般的网络决策分析,不用超矩阵而用有向图和它相关的矩阵来处理准则之间的关系,不用加权和而用幂指数积处理准则的合成,不仅定义简明、易于实施,而且同样解决了存在于网络决策分析逆序问题Λ收稿日期:2003210230作者简介:刘奇志(1945-),男,河北,教授,主要从事构模优化,系统分析及计算机软件工程实现等方面的研究和教授,Em ail:liuqz@ns.cetin.2 决策过程及决策准则结构的形式化描述2.1 定义在讨论层次分析及网络决策分析之前必须明确这些方法的作用及适用范围Λ网络决策分析和层次分析都是辅助决策方法,它提供认识、分析、比较决策方案的定量手段,以确定待选方案之间的优劣顺序Λ决策者在进行思考、分析和比较时需要有一定的根据,这些根据称为准则Λ决策过程涉及两个方面:一个是决策者的主观世界,它体现在对决策准则的抽象,包括对准则的认识、组织及处理;另一个是被决策的客观世界,即决策方案集合Λ准则和准则之间可能存在一些关系Ζ如果一个准则A 可以直接分解为更为具体的准则B 1、B 2,或者反过来讲,准则B 1、B 2直接受到准则A 的影响,则称准则A 支配准则B 1、B 2Ζ准则A 称为准则B 1、B 2的父准则,准则B 1、B 2称为准则A 的子准则,这种关系称为(直接)支配关系Ζ将准则抽象成点,准则之间的支配关系抽象成有向边,则准则集合和定义在准则集合上的支配关系构成一个有向图,称为决策准则结构图Ζ积因子法与传统的层次分析方法和网络分析方法不同:①在积因子法中,决策方案不是准则,所以它们不是决策准则结构图中的点Ζ②在决策准则中有一类特殊的准则,它们的量化值只能由决策方案确定,换句话说,这类准则只能被别的准则支配而不能支配其它的准则,这样的准则称为决策方案的属性Ζ2.2 决策准则结构图的分类我们按照决策准则结构图的复杂程度,将其分为以下四种类型(根据实际问题的背景,决策准则结构图应该是连通图,所以这里只讨论结构图为连通图的情况):1)路结构决策准则结构图只含一个有向路Ζ这种结构是最简单的,每一个准则至多有一个子准则,至多有一个父准则Ζ由于这种结构对应的决策问题只含一个方案,所以没有实用意义.2)树形结构树形决策是指决策准则结构图是一个有向树Ζ这种结构比路结构稍微复杂一些,每一个准则可以有多个子准则,但是至多有一个父准则Ζ没有父准则的点称为根点Ζ树形结构只有一个根点,这个根点就是总准则Ζ3)无圈结构决策准则结构图如果不含圈,则称其为无圈结构Ζ这种结构比树形结构复杂一些,每一个准则可以有多个子准则,同时每一个准则也可以有多个父准则,但是在图中不存在有向圈Ζ无圈结构可能有多个根点,但至少有一个根点Ζ4)网络结构网络结构指决策准则结构图是一个不加任何限制条件的有向图Ζ它是最一般的结构,可能含圈,可能没有根点,也可能有多个根点Ζ上面四种结构中,后面的结构是前面结构的推广,前面的结构是后面结构的特例Ζ图1 结构图例19第9期网络决策分析的积因子方法2.3 层次分析对应的决策类决策准则结构图及推广的含义用上面的分类方法来分析网络决策问题,层次分析方法处理的决策准则结构图介乎于2)与3)之间,它是一种层次结构,有如下的特点:1)只有一个根点Ζ这个根点就是总准则Ζ2)准则可以分成层次Ζ对有向图上任意一个结点(准则),根点(总准则)到这个点的有向路都包含相同个数的边Ζ因此,有向图上的点可以依据从根点到这个点的有向路所含的边的数目进行分层,边数相同的点归为同一层Ζ图2 层次结构图例下文将证明,只有一个根点的无圈结构,可以等价地改造为层次结构Ζ所以,层次结构实质上是只有一个根点的无圈结构,即层次分析问题对应的结构是无圈结构的特例Ζ如果将解决层次分析的方法推广到一般的网络结构问题,则需要在两方面扩展:1)决策目标多Ζ要决策的问题不再限于单目标的决策问题,而可能是一个多目标的决策问题,即允许有多个根点Ζ2)决策准则结构图中存在由反馈形成的圈Ζ即允许准则之间可以循环支配,决策准则结构图含圈Ζ一个网络结构的决策问题,如果它在结构上比层次分析问题更复杂,那末它至少具备下面两个条件中的一条:是多目标决策问题;是准则结构图含圈的决策问题Ζ3 准则支配关系的量化支配关系仅仅定性地描述了准则之间的作用,作用的程度还需要量化Ζ积因子方法也是先从局部入手进行量化Ζ在由准则构成的有向图上,一个准则和这个准则所支配的子准则构成的子图称为这个准则的支配子图Ζ先讨论支配子图的有向边的量化方法Ζ3.1 支配准则的两两比较判断矩阵对每一个准则的支配子图,首先构造子准则之间的两两比较判断矩阵Ζ对选定的某个准则,设其所支配的子准则为U 1,U 2,…,U n ,对任意的两个子准则U i ,U j ,决策者要定量的判断哪个子准则对准则更为重要Ζ可用1-9标度法,对子准则两两进行比较,得到这个准则所支配的各个子准则之间比较的判断矩阵Ζ表1 1-9标度表标度定义135792,4,6,8倒数两个子准则同样重要一个子准则比另一个子准则略重要一个子准则比另一个子准则较重要一个子准则比另一个子准则非常重要一个子准则比另一个子准则绝对重要为以上两判断之间状态对应的标度值若两个判断因素的位置颠倒,则标度值互为倒数显然比较判断矩阵是一个n 阶正方阵,对角线元素全为1,而且只要给出上三角或下三角元素的值即可得到另一半的值Ζ3.2 支配子图中子准则重要性的计算比较判断矩阵的元素仅仅是决策者局部的认识,决策需要从这些认识中提炼出更本质的内容,所以要从判断矩阵导出子准则在准则中的重要性顺序,这个顺序可以用一个各分量为正数的向量确定,称这个向量为权重向量,或单准则下的排序向量Ζ为方便处理,将其归一化,即限定全体分量和为1Ζ由比较判断矩阵计算权重向量有用很多方法,常用的有求判断矩阵的特征根法、和法、最小二乘法和29系统工程理论与实践2004年9月对数最小二乘法等等Ζ在使用判断矩阵求权重向量时,判断矩阵必须基本一致,所以需要对判断矩阵进行一致性检验Ζ当判断矩阵不能通过一致性检验时,要对其进行适当的修正Ζ当计算出权重向量后,支配子图中的边便被赋了值,这个值就是子准则在准则中重要性的量化Ζ上文3.1和3.2这两小节中所介绍的方法与在传统层次分析、网络决策分析中的处理方法是完全一样的Ζ4 整体合成当每一个支配子图的边都算出值后,需要对整个有向图进行合成,给出决策者排列、选择方案的量化模式Ζ4.1 间接支配关系的量化在支配关系图上,由有向边构成的有向路体现了准则之间支配关系的传递,这种间接支配关系的密切程度用这条路上边值的乘积表示Ζk -1的路p =(x 1,x 2,…,x k ),x k 通过路p 对x 1的影响值定义为:a 1×a 2×…×a k -1,其中a i 是边(x i ,x i +1)的值Ζ4.2 支配关系图拟邻接矩阵的定义对一个给定的支配关系图,定义它的点对点拟邻接矩阵如下:A =[a j i ],其中a j i 满足:当i ≠j ,a j i 是有向边(i ,j )的值;当i =j ,且i 不是属性结点a ii =0;当i =j ,且i 是属性结点a ii =1Ζ根据上文的定义可知,A 是非负的,而且列的分量和为1,所以A T 可以看成为一个有限状态的M arkov 状态转移矩阵Ζ当i 是属性结点时a ii =1可以这样理解,由于它的值只能由方案确定,因此有一条长度为0的路对其产生影响,影响值定义为1Ζ拟邻接矩阵与通常定义的有向图的邻接矩阵的区别仅仅是属性结点的值不同,当i 是属性结点时,在通常定义的邻接矩阵中a ii =0,在拟邻接矩阵中a ii =1Ζ4.3 拟邻接矩阵的乘法设矩阵A =[a ij ],B =[b ij ],C =[c ij ]拟邻接矩阵的乘法和通常矩阵乘法的定义一样,即若C =A ×B 则c ij =6nl =1a il ×b lj . 记A 的k 次幂[d ij ]=A k ,易知,d ij 满足:1)当j 不是属性结点时,d ij 是j 到i 的所有边的个数恰好为k 的有向路影响值的和;2)当j 是属性结点时,d ij 是j 到i 的所有边的个数不超过k 的有向路影响值的和Ζ4.4 无圈结构型决策准则图的拟邻接矩阵及计算结果4.4.1 层次结构的问题先考虑层次分析(决策结构图为层次结构)的决策问题Ζ对一个l +1层的层次结构,将结点适当编号①,越靠近根点的点编号越小Ζ将结点按照层次(即编号大小)分块,同一层次的结点放在同一块中,则分块后的邻接矩阵可以写成如下形式的下三角矩阵:39第9期网络决策分析的积因子方法①对同一个准则结构图,顶点不同排序方法对应的拟矩阵,可以通过行列互换得到,即它们之间仅差一个置换矩阵,结果对下文的结论不产生影响ΛA=00...00 A10 (00)0A2 (00)00…A l I. 在对角线上除最后一块为单位方阵外其余全为0Ζ其中A i是第i层的点到第i+1层点之间构成的边值排列出的矩阵Ζ考虑A的l次幂,则有A l=00 (00)00 (00)00 (00)A l A l-1…A1A l…A2…A l I. A l中第l+1行第l列对应的块就是传统方法计算出的各属性对总准则的重要性系数Ζ实际上A l中分块后第l+1行给出了属性对各个准则的重要性系数Ζ由此可得:性质4.1 层次结构型决策问题的拟邻接矩阵乘积的极限存在,且li ms→∞A s=A l4.4.2 决策准则结构图为一般的无圈结构通过改造可以将一个只有一个根点无圈的决策准则结构图改造成层次结构Ζ改造过程可按照如下的步骤进行:步骤1 分层对每一个点(准则),求出根点(总准则)到这个点含边数最多的有向路,这条路上所含的边数定义为这个点所在的层数Ζ步骤2 改造记r(x)为点x所在的层数Ζ检查所有的边,直到对所有边(x,y),它的端点满足:r(y)=r(x)+1Ζ否则取一条记为(x,y)Ζ设x属于第k层,y属于第j层,对y点而言至少存在一条长度为k+1的从根点到y点的有向路,故应有j>kΖ在边(x,y)上添加j-k-1个点,将其改造为一条有向路(x,x1…x j-k-1,y),使边(x,x1)的值与边(x,y)的值相等,其余边的值全为1Ζ显然这样的改造并不影响准则之间的支配效果Ζ这就证明了.性质4.2 层次结构与一个根点的无圈结构在网络决策分析中是等价的Ζ当支配关系图是多根无圈的情形,设i1,i2,…,i s是s个根点,增加一个点0和s条边(0,i1),(0,i2),…,(0,i s),令a0i1=a0i2=…=a0is=1 s,则支配准则图被改造成一个单根的无圈图Ζ由此可得:性质4.3 无圈结构拟邻接矩阵乘积的极限存在Ζ在极限矩阵中每一个准则对应的列中,属性对应行的值就是这个属性对这个准则的贡献值Ζ例 考虑图2示意的层次结构Ζ假设(Α11,Α12,Α13)是属性A1,A2,A3对准则B1的权重向量,(Α21,Α22,Α23)是属性A1,A2,A3对准则B2的权重向量,(b1,b2)是准则B1,B2对总准则G的权重向量,则支配关系邻接矩阵为49系统工程理论与实践2004年9月A =00000b 100000b 20000a 11a 211000a 12a 220100a 13a 231其中,总准则G 对应第一行第一列,准则B 1对应第二行第二列,准则B 2对应第三行第三列,属性A 1,A 2,A3分别对应第四、五、六行,第四、五、六列ΖA2=0000000000000000c 1a 11a 21100c 2a 12a 22010c 3a 13a 2301其中,向量(c 1,c 2,c 3)T 由矩阵乘法得出:c 1c 2c 3=a 11a 12a 13a 21a 22a 23b 1b 24.5 积因子网络决策分析整体合成的函数关系式由于A 可以当成M arkov 状态转移矩阵,所以可以用M arkov 链理论讨论极限li m s →∞A s .记B =[b ij ],若极限li m A s存在,则令B 是极限矩阵,若极限li m A s 不存在,则令B 是A 的平均极限矩阵Ζ一般情况下的网络决策分析是一个多目标的决策问题Ζ设某个决策目标对应的结点为i ,属性结点为j 1,j 2,…,j r 设有一个方案其属性值分别为x 1,x 2,…,x r ,则对决策目标i ,这个方案的重要性值定义为:f i (x 1,x 2,…,x r )=x bij 11×x bij 22×…×x bijr r .5 网络决策分析积因子方法的步骤根据上文的分析,应用网络决策分析积因子方法解决问题的步骤可以综合为:构造网络结构,构造两两比较判断矩阵并计算单一准则下子准则的相对权重,计算方案在各个总准则下的重要性值和多目标处理四个部分:5.1 构造网络结构确定决策问题的准则,根据准则间的和支配关系构造有向图Ζ在确定准则时注意区分总准则(追求目标)、一般准则和属性准则Ζ当得到支配关系图后,要检查图的结构是否合理Ζ检查的内容包括:①总准则(追求目标)是否是根点或者在一个圈上(可以根据点的出入度数判明某个点是否是根点,可以使用类似求最短路的算法判别出某个点是否在一个圈上)Ζ②属性结点是否支配了其它的准则Ζ如果某个总准则(追求目标)既不是根点也不在一个圈上,或者属性结点支配了其它的准则,则说明准则支配关系图存在问题Ζ要么修正决策者的认识,要么修改支配关系图,直到满足上述要求Ζ5.2 构造两两比较判断矩阵并计算单一准则下子准则的相对权重 对支配关系图上的非属性结点,考虑由它及它所支配的结点所构成的子图Ζ对每一个这样的子图,利用第二节的方法得出两两比较矩阵,再由比较判断矩阵计算权重向量Ζ计算过程中要对判断矩阵进行一致性检验Ζ当判断矩阵不能通过一致性检验时,要对其进行适当的修正Ζ59第9期网络决策分析的积因子方法当计算出权重向量后,支配子图中的边便被赋了值Ζ5.3 计算方案在各个总准则下的重要性值在计算总准则的重要性值之前,需要先计算属性值,然后通过合成算出追求目标的重要性值Ζ属性值可以通过测量得到,也可以用其它方法得出Ζ例如,对某个确定的属性可以使用传统层次分析方法中的相对测量方法、绝对测量方法、直接度量法,还可以用老手法(D elphy)请专家打分获得Ζ使用积因子法时,不同的属性可用不同的方法,而且不同的方法在同一个问题中可以混用Ζ为了表达和使用上的方便,积因子法要求各属性的值都为正数,且越大越好Ζ如果实际情况不符合要求的条件,我们可以做一个变换使之相符Ζ用第三节的符号和结论,若支配关系图的点对点邻接矩阵A=[a ij],记B=[b ij]是极限矩阵Ζ若一个方案其属性值分别为x1,x2,…,x r,则对总准则i,这个方案的重要性值为:f i(x1,x2,…,x r)=x bij11×x bij22×…×x bij r r5.4 多目标处理如果决策问题只有一个目标,则将这个目标的不同方案对应的值排序即可得到方案的优劣顺序Ζ如果决策问题有多个目标,则先算出不同目标的不同方案的重要性值,然后用处理多目标的工具选择方案或将方案排序Ζ6 网络决策分析积因子方法的特点和性质6.1 保序性对任意两个方案,设其属性值分别为((x1(1),x2(1),…,x r(1))和((x1(2),x2(2),…,x r(2))则有:性质6.1 在积因子法中,当属性向量的分量线性变化时,同一准则两个方案的重要性值之比保持不变,即f(k1x1(1),…,k r x r(1)) f(k1x1(2),…,k r x r(2)=f(x1(1),…,x r(1))f(x1(2),…,x r(2) 在积因子法中,如果属性值通过对方案的两两比较而得到,则它们之间的比值不会因方案的增加和减少而改变Ζ如果属性值不是通方案之间的比较而得到,则它们的值与方案无关Ζ所以,增加或减少决策方案时,决策方案之间的比值不会改变,故有:推论6.1 对同一准则,增加或减少决策方案不会改变决策方案之间的优劣顺序Ζ根据性质1,在线性改变方案属性的度量单位时,对同一准则,决策方案之间的比值不会改变,故有:推论6.2 对同一准则,度量属性的值线性放大或缩小不会改变决策方案之间的优劣顺序Ζ和层次分析的积因子方法一样,由下面定理可以推出,在某种意义下积因子方法是唯一的保序方法Ζ定理 若f连续,不恒为零,对所有k i>0,x i(1)>0,x i(2)>0,i=1,2,…,rf(k1x1(1),…,k r x r(1)) f(k1x1(2),…,k r x r(2))=f(x1(1),…,x r(1))f(x1(2),…,x r(2))成立的充要条件是,f(x1,…,x n)=A xΑ11…xΑr r.其中A,Α1,…,Αr均是常数Ζ定理的证明见[3]Ζ从定理可知,积因子方法是唯一可以保持方案的准则比值不变的方法Ζ从而得到:性质6.2 对同一准则,如果将保序性(保持方案的优劣顺序不变)加强为保持方案的重要性比值不变,则积因子方法是唯一的保序方法Ζ6.2 决策集合的开放特性积因子法克服了只能处理一个固定的决策方案集合的限制,决策方案集合可以是开放的、无限的Ζ6.3 获得属性值的方法的多样性积因子法克服了只能用一种方法得到方案的属性,允许不同的属性使用不同的方法,不同的方法在同一个问题中可以混用Ζ69系统工程理论与实践2004年9月7 结束语本文利用有向图及有向图相关的拟邻接矩阵将层次分析积因子方法推广到一般的网络决策分析问题Λ在讨论如何构造网络、计算判断矩阵量化支配关系、综合集成的基础上,阐述了网络决策分析积因子法的步骤及特点Λ参考文献:[1] L iu Q izh i ,W ang Q in .P roduct m ethod of analytic h ierarchy p rocess [J ].A sia 2Pacific Journal of Operati onalR esearch ,1991,(8):135-145.[2] L iu Q izh i ,W ang Q in .P roduct m ethod of A H P [A ].P roceedings of Internati onal Sympo sium on the A nalyticH ierarchy P rocess [C ],T ianjin ,Ch ina ,1988,225-231.[3] 刘奇志.层次分析积因子方法的保序性[J ].系统工程学报,1995,(10),61-70.L iu Q izh i .R ank p reservati on p roperty of p roduct A H P [J ].System s Engineering Journal (Ch inese ),1995,(10):61-70.[4] L iu Q izh i .P roduct A H P and Its P roperties [A ].P roceedings of the 6th Internati onal Sympo sium on A nalyticH ierarchy P rocess (ISA H P )[C ].Bern 2Sw itzerland ,2001.341-348.[5] Saaty T L .T he Seven p illars of analytic h ierarchy p rocess [A ].P roceedings of the F ifth Internati onal Sympo sium onA nalytic H ierarchy P rocess [C ].Kobe ,Japan ,1999,20-23.[6] Saaty T L .A no te on m ulti p licative operati ons in A H P [A ].P roceedings of Internati onal Sympo sium on the A nalyticH ierarchy P rocess [C ].T ianjin ,Ch ina ,1988,82-86.[7] Saaty T L .O bservati ons on m ulti p licative compo siti on in the analytic h ierarchy p rocess [A ].P roceedings of the 3rdInternati onal Sympo sium on A nalytic H ierarchy P rocess [C ].W ash ington DC ,U SA ,1994,169-174.[8] Barzilai J .O n the derivati on of A H P p roperties [A ].P roceedings of the Fourth Internati onal Sympo sium on theA nalytic H ierarchy P rocess [C ].Burnaby ,B .C .Canada ,1996,244-250.[9] R am anathan R Group .D ecisi on m ak ing using m ulti p licative A H P [A ].P roceedings of the Fourth Internati onalSympo sium on the A nalytic H ierarchy P rocess [C ].Burnaby B C ,Canada ,1996,262-272.[10] 许树柏.层次分析法原理[M ].天津:天津大学出版社,1988.Xu Shubo .T he P rinci p le of A H P .T ianjin U niversity P ress (Ch inese ),T ianjin ,1988.[11] 王连芬,许树柏.层次分析法引论[M ].北京:中国人民大学出版社,1990.W ang L ianfen ,Xu Shubo .T he Introducti on to A H P (Ch inese ).Ch ina R enm in U niversity P ress ,Beijing ,1990.[12] 赵玮,姜波.层次分析方法进展[J ].数学的实践与认识,1992,(3):63-70.Zhao W ei ,J iang Bo .R ecent D evelopm ent of A H P [J ].M athem atics in P ractice and T heo ry (Ch inese ),1992,3:63-70.[13] Saaty T L ,L G V argas .D ecisi on M ak ing [M ].RW S Publicati on ,P ittsburgh ,1994.(上接第89页)[3] 魏平,张元.一种求解组卷问题的遗传算法[J ].宁波大学学报(理工版),2002,15(2):47-50.W E I P ing .ZHAN G Yuan .T est paper generati on w ith genetic algo rithm [J ].Journal of N I N GBO U niversity(N SEE ),2002,15(2):47-50.[4] 刘彬,金涛,陈大平.遗传算法在试题组卷中的应用[J ].燕山大学学报,2002,26(3):193-196.L I U B in ,J I N T ao ,CH EN D a 2p ing .A pp licati on of a geneti algo rithm to compo sing a test paper [J ].Journal of Yanshan U niversity ,2002,26(3):193-196.[5] T akahash i K .&Yam ada T .A pp licati on of an i m m une feedback m echanis m to contro l system s [J ].JS M EInternati onal Journal ,Series C ,1998,41(2):184-191.[6] N iko laev N I ,Iba H ,Slavov V .Inductive Genetic P rogramm ing w ith I mm une N etw o rk D ynam ics [M ].In A dvancesin Genetic P rogramm ing 3,M IT P ress ,chap ter 1999(15):355-376[7] Kayaw a M .Sugita Y .M o rooka .Senso r D iagno sis System Com bining I mm une N etw o rk and L eaning V ecto rQ uantizati on [J ].E lectrical Engineering in Japan ,1996(117),5:44-55.[8] M o ri K ,T suk iyam a M ,Fukuda T .A pp licati on of an I mm une A lgo rithm to M ulti -op ti m izati on P roblem s [J ].E lectrical Engineering in Japan ,1998,122(2):30-37.79第9期网络决策分析的积因子方法。
Metalloid Aluminum
1.IntroductionMulti-atom,naked metal clusters are increasingly thesubject of investigation by complex physical and quantum-chemical methods,for example,in nanotechnology [1,2]be-cause of their special properties in the transitional regionbetween molecular and solid-state chemistry.[2]The interest instructure of such clusters is vividly illustrated by the 102mhigh Atomium in Brussels,which represents an Fe 9sectionfrom the structure of solid iron enlarged 150billion times(Figure 1).Clearly the creators of the Atomium assumed that an Fe 9molecule would have the same structure as a section from thesolid structure of iron,since they describe their design as anFe 9atomic molecule.However,as far as we are aware there isno experimental proof for the existence of such a structureofFigure 1.The Atomium in Brussels.a molecular Fe 9cluster.To obtain information on the arrangement of metal atoms in multiple-atom clusters,chemists have for many years been attempting to synthesize ligand-protected metal-atom clusters to compare their struc-Metalloid Aluminum and Gallium Clusters:Element Modifications on the Molecular Scale?Andreas Schnepf and Hansgeorg Schnˆckel*Dedicated to Professor Dieter Fenske on the occasion of his 60thbirthday[*]Prof.Dr.H.Schnˆckel,Dr.A.SchnepfInstitut f¸r Anorganische ChemieUniversit‰t Karlsruhe (TH)Engesserstrasse,Geb.30.45,76128Karlsruhe (Germany)Fax:( 49)721-608-4854E-mail:hansgeorg.schnoeckel@chemie.uni-karlsruhe.deREVIEWSREVIEWS H.Schnˆckel und A.Schnepfture and properties with that of the corresponding solid metal.[2]We have described such clusters,which contain both ligand-bearing and naked metal atoms that are only bonded to other metal atoms,as metalloid,[3]to express,in accordance with the Greek word eidoj(ideal,prototype),that the ideal form or the motif of the solid structure can be recognized in the topology of the metal atoms in the cluster.The original limits of the term metalloid–used,for example,for the elements silicon and germanium which are metal-like with respect to certain macroscopic properties(e.g.metallic luster)–were extended to include the metalloid clusters,thus accessing an additional structural level,which was only possible through crystal structure analysis.In general such metalloid clusters contain more direct metal±metal contacts than metal±ligand contacts.This means that metalloid clusters represent a sub-group of the extensive metal-atom cluster group in which,according to the definition of Cotton,[4]non-metal atoms may also be present. Until a few years ago,metalloid clusters were known exclusively for the noble transition metals since these could be handled with relative ease(e.g.in aqueous solution).The [Au55(PPh3)12Cl6]cluster[5]is the prototype of this family. Unfortunately no experimental structure data has been determined for this cluster since suitable crystals are not available.The,at the time,largest metalloid noble-metal clusters to be structurally determined contain6naked Pt ([Pt6Ni38CO48H]5À),[6]11naked Pd([Pd59(CO)32(PMe3)21]),[7] and–since2000–55naked Pd atoms with no ligand con-nections([Pd145(CO)60(PEt3)30];Figure2).[8]Therefore it was very surprising when a metalloid cluster with57naked aluminum atoms([Al77R20]2À,R N(SiMe3)2)was prepared and structurally determined in our group about five years ago(Figure3).[9]This result was all the more surprising since the synthesis of the first molecularcompound Figure2.Molecular structure of the metalloid noble-metal clusters a)[Pt6Ni38(CO)48H]5Àb)[Pd59(CO)32(PMe3)21],and c)[Pd145(CO)60-(PEt3)30].The naked metal atoms are highlighted incolor.yered representation of the arrangement of the77Al atoms [1 12(red) 44(yellow) 20(blue)]in the metalloid cluster[Al77{N-(SiMe3)2}20]2À(5).A.SchnepfH.SchnˆckelREVIEWS Metalloid Aluminum and Gallium ClustersFigure 4.Schematic representation of the first diallane.([Al 2{CH(SiMe 3)2}4];Figure 4)with a 2electron 2center (2e2c)aluminum ±aluminum bond had only been achieved in 1988.[10]In this case,and in many others,mainly smaller aluminum and gallium compounds were prepared,usually by traditional synthesis methods [11±14](e.g.:dehalogenation reac-tions:RMX 2 Na;or reactions with ™GaI∫originating from ultrasonic treatment [15]).Such methods will only be discussed in passing in this review.We have developed another synthesis variant in which the gaseous monohalides,prepared at around 10008C,are sub-sequently isolated in metastable solutions at À788C.[16,17]The halogen atoms are substituted by bulky groups and in a parallel disproportionation reaction (e.g.3AlCl 32Al AlCl 3),large Al or Ga clusters are formed.Analogue to the above-mentioned Al 77cluster,we have also succeeded recently by such means to synthesize further metalloid aluminum and gallium clusters with diameters on the nanometer scale.In these cases the topology of the metal atoms in the clusters usually reflects that of the metal,or it can be used to give an indication of element modifications yet to be discovered.[16b,c,23]2.Synthesis of Metastable Aluminum-and Gallium-Halide Solutions2.1.Principles and Experimental DetailsThe equilibrium between the liquid metal and gaseous mono-and trihalides is described for the example of aluminum [Eq (1)].2Al (l) AlCl 3(g))*1000o C10mbar3AlCl (g)(1)The conditions for gallium are almost the same,with the exception that to achieve a comparable ratio of the partial pressures of mono-to trihalide the reaction temperature should be about 100K lower.In general,as a result of the increase in entropy,the equilibrium of this endothermic reaction shifts in favor of the gaseous monohalide with increasing temperature and with decreasing total pressure.[18]The transport of aluminum in the presence of AlCl 3as described by Klemm et al.and later by Sch‰fer is also based on the reaction of Equation (1).[19]The partial-pressure behavior of the gaseous components is solely determined by the thermodynamic data of the mono-and trihalides and the molten metal,which means that it does not matter which halogenation medium is used in the preceding reaction.Thanks to its easy handling and to ensure a continuous stream of gaseous AlX (X Cl,Br,I)we used a flowof the respective hydrogen-halide gas (e.g.HCl)at about 10008C over aluminum [Eq.(2)].Al (l) HCl (g)>1³2H 2 AlCl (g)(2)Under these conditions (ca.10À1mbar total pressure),for example,for the chloride system,there is a more than 20-fold excess of AlCl over AlCl 3.To investigate the reactivity of molecular monohalides,we had previously carried out many matrix isolation experiments,which showed that AlX species preferentially oligomerize in solid argon.For example,a ring-shaped structure with D 2h point symmetry was inferred from the spectroscopic data for the dimeric species.[20,16a]In addition to oligomerization,only the very first reaction and the most recent reaction from the matrix experiments will be mentioned here:As far back as 1978we were able to demonstrate the formation of the first threefold coordinate aluminum hydride halide (HAlCl 2)from HCl and AlCl,[21]and recently we were able elucidate the reaction between AlF and O 2in solid argon.[22]AlF was generated at about 10008C by passing CF 3H,which was used instead of HF for ease of handling,over molten Al.In addition to an FAlO 2peroxide with C 2v point symmetry,an unexpected FAl(O 2)2species with slightly distorted C 2v point symmetry was formed.The formation of such compounds (FAl(O 2)2has a triplet ground state!)is an indication that similar species could also be formed as primary products during the surface oxidation of metallic aluminum.The positive results from the matrix experiments,which were started about 12years ago,have enabled us to produce monohalides in gram amounts for synthesis purposes.[17]Although the experimental realization of this idea has been described many times,[16,23]it will be presented briefly here because this experiment forms the basis for all the chemistry to follow.The required co-condensation apparatus is shown in Figure 5.At the center of a vacuum system of about30-liter Figure 5.Scheme of the co-condensation apparatus:A stainless steel vessel (30L);B solvent input (LM/D);C Al in the graphite cell with resistance heating;D drainage channel;E cooling shield;F Schlenk line;G Dewar with dry ice (À788C);K cooling water;HX hydrogen halide gas;HV high vacuum.volume is a high-temperature reactor which contains molten aluminum at around 10008C in several graphite chambers.A flowof hydrogen-halide gas is directed through these reactionREVIEWSH.Schnˆckel und A.Schnepf chambers,and the flowis measured by means of the pressure drop in a storage vessel.In general about 40mmol AlX is synthesized in two hours.After exiting the reactor the gaseous AlX molecules condense,without undergoing further colli-sions,on the cooled outer walls of the stainless steel vacuum vessel at À1968C.To prevent the aggregation of the AlX species which disproportionate to form aluminum metal,that is,the reverse reaction in Equation (1),when warmed to above À1008C,an excess of a suitable solvent must be co-condensed with the monohalide molecules.We generally use toluene to which a variable amount of a donor component has been added ( 3,Et 2O,THF).When the solid solvent mixture is melted at about À1008C,deep red solutions are usually obtained which subsequently disproportionate ac-cording to Equation (1)in the temperature range À40to 508C depending on the halide and the donor and its concentration to the metal and the corresponding trihalide.The metastable AlX and GaX solutions are the starting points for the chemistry described in the following sections.2.2.Limitations and Advantages of the AlX/GaX Synthesis MethodThe limitations of the synthesis method described in Section 2.1arise from the availability and capabilities of a precision mechanical workshop,since it requires the con-struction of high-vacuum apparatus in stainless steel involving many vacuum parts,and high-and low-temperature compo-nents.The optimization of our apparatus has continued over many years and with new information arising from almost every experiment the apparatus undergoes constant technical improvement.Despite the limitations of the method that mainly arise from the sensitivity and weaknesses of the apparatus,there are many advantages over classical proce-dures:*Subvalent halides such as the ring-shaped Al 4X 4[24]and Ga 8X 8species (Figure 6),[25]the first Al I and Ga I halides to be structurally investigated,are synthesized directly from the above-mentioned primary solutions;this is only possible by this method.The same applies to the first aluminum subhalides with a polyhedral Al framework:Al 22X 20(X Cl,[26]Br [27]).These Al 22compounds will be described in Section 3.2.Other halides and partially sub-stituted halide compounds are the subject of a recently published review.[28]*In the classical reduction of RGaX 2compounds,for example,with reductants such as alkali metals,temper-atures of 50to 1108C are generally applied which means that only GaR species that contain kinetically stable GaR bonds can be synthesized (e.g.GaCp*;[29]Cp* C 5Me 5):Metastable GaX solutions are so reactive that almost every metathesis reaction (e.g.with LiN(SiMe 3)2)proceeds at temperatures above À788C.This means that our method can be used to obtain,for example,the unsubstituted compounds GaCp [30]and AlCp [31](Cp C 5H 5)in solution at lowtemperatures.*Disproportionation reactions that proceed even under mild conditions (see above)can give rise to metalloid Al and Ga clusters that contain an increasing number of naked Al or Ga atoms with increasing reaction temperature.When applied to gallium chemistry the trisyl group (C(SiMe 3)3)provides some impressive examples.The classical dehalo-genation methods of Uhl et al.enabled the first tetrahedral Ga 4R 4compound (R C(SiMe 3)3)to be synthesized [11],w e succeeded in synthesizing a Ga 8compound from a GaBr solution in toluene/THF at lower temperatures [32]in which tetrahedral Ga 4R 3groups are connected over a Ga 2unit (i.e.two naked Ga atoms (see Figure 19).At room temperature the same reaction yields a Ga 19R 6cluster,[3]that contains 13naked Ga atoms (see Figure 27),which demonstrates that the disproportionation reaction at this temperature proceeds much further along the path towards generating the metal.Both compounds will be discussed in more detail in Section 4.3.3and 4.4.3.3.Aluminum Clusters 3.1.Metalloid Aluminum Compounds After the first compound with a 2e2c Al ÀAl bond was synthesized by Uhl (Section 2.2)[10]and after we had synthe-sized AlCp*,[33]the first organo ±Al I compound,the objective was to synthesize metalloid aluminum-cluster compounds with as many naked Al atoms,that is,atoms with no attached ligands,as possible.The N(SiMe 3)2ligand proved to be a particularly favorable ligand in this endeavor since it was apparent that the substitution of the halogen atoms (AlX LiR 3LiX AlR)and the disproportionation of the AlX species (3AlX 32Al AlX 3)occur in the same temperature range.Reactions in which substitution is favored tend to the formation of oligomeric AlR species (e.g.(AlCp*)4),whereas when substitution is hindered or when there is no suitable substituent the formation of aluminum metal through dis-proportionation of the AlX species is observed.In the following section only metalloid aluminum clusters are discussed that are protected by an outer shell of theabove-Figure 6.Molecular structures of binary halides Al 4X 4¥4NEt 3(X I,Br;top)and Ga 8I 8¥(PEt 3)6(bottom).Of the donor molecules only those atoms directly bonded to the metal atoms are shown.REVIEWS Metalloid Aluminum and Gallium Clustersmentioned N(SiMe 3)2ligand.These clusters therefore contain a naked Al n core surrounded by AlN(SiMe3)2groups withstrong 2e2c Al ÀN bonding,in other words bonding between Group III/V elements.The size of the Al n cluster core is determined by the reactivity of the AlX solution with respect to disproportiona-tion.Therefore,for a particular halide the size of the resulting cluster can be increased by an increase in temperature:Starting from an AlCl solution,for example,the cluster size progresses from an [Al 7R 6]À(1)cluster at À78C [34]through an[Al 12R 6]À(2)cluster [35]at room temperature through to an[Al 69R 18]3À(4)cluster after warming briefly to 608C.[36]When,however,a less reactive AlI solution is used,at room temperature a partially substituted Al 14cluster 3is ob-tained,[37]whereas after warming briefly to 608C the above-mentioned [Al 77R 20]2À(5)cluster [9]forms;in all cases R is the N(SiMe 3)2ligand.The cluster compounds 1±5are extremely sensitive to moisture and air and may even spontaneously combust after only brief exposure to the atmosphere.There-fore handling these compounds for all physical measurements can be exceptionally difficult (see Section 4.4.6).This behavior contrasts dramatically with that of the metalloid noble-metal clusters (e.g.the Au 55[5]and Pd 145species [8]),some of which can be handled in aqueous solution and in contact with air.This difference is to be expected:it is comparable to the differences between the noble and the base metals.All the above-mentioned metalloid Al clusters 1±5form an Al n cluster framework,which can be described as a distorted section from the structure of solid aluminum.The geometries of the Al n frameworks of Al clusters 1±5are shown in Figure 7a ±e,whereby the distance between the center points of the Al atoms furthest apart increases from 5.46to 13.35äin the series of Figures 7a 3e.Figure 7.Geometrical arrangement of the Al atoms of the metalloid aluminum clusters:a)[Al 7R 6]À(1);b)[Al 12R 6]À(2);c)[Al 14R 6I 6]2À(3);d)[Al 69R 18]3À(4);e)[Al 77R 20]2À(5);R N(SiMe 3)2.The description of these clusters as molecular nanostruc-tured element modifications therefore appears plausible.This definition is further elucidated in Figure 8which shows the topological relationship of clusters 1and 2to the structureof Figure 8.Molecular structures of the metalloid aluminum clusters [Al 7R 6]À(1;left)and [Al 12R 6]À(2;right)and the corresponding sections from the solid-state structure of elemental aluminum.R N(SiMe 3)2.solid aluminum.[38]The metallic luster of crystals of clusters 4and 5is a further similarity to aluminum.The relationship of the ™wheel-rim-type∫structure of the Al 14compound 3to the metal can be demonstrated by a 308rotation of the two centered Al 6rings followed by a shift of the six-membered rings towards each other.The other possibility of the formation of an Al 14polyhedron with D 6d point symmetry by displacement of the naked central atom has been shown to be energetically unfavorable by quantum-chemical calculations:The observed metalloid structure is favored over the anticipated polyhedral structure [39]described by Wade.[67]The principle and the significance of metalloid clusters for the understanding of the formation of metals are made clear by the two largest Al clusters 4and 5(Figure 7d,e)which are almost the same size with 69and 77Al atoms and 18and 20N(SiMe 3)groups.In both cases a central Al atom is surrounded by 12nearest neighbors.Despite the great similarity between the two clusters–the coordination number of the Al atoms decreases from the center to the periphery,the mean Al ±Al distance decreases from the center to the periphery indicating that the Al ÀAl bonds have become more localized and have more molecular character from the inside to the outside–the coordination spheres of the central Al atoms are significantly different:The Al 13core of the Al 69cluster 4can be described as distorted D 5h (this geometry is often described as decahedral [40])whereas the central Al atom in the Al 77cluster 5has been shown to have an icosahedral coordination sphere that is distorted in the direction of a cuboctahedron (Figure 9).Therefore both cases showa different geometry than for the noble-metal clusters:for example,for the Au 55cluster a cubooctahedral and icosahe-dral environment has been postulated and for the Pd 55framework of naked Pd atoms at the center of the Pd 145cluster an almost undistorted icosahedral Pd 13unit has been observed.[8]This situation demonstrates that for these large metalloid clusters (Al 694,[36]Pd 145,[8]Al 775,[9]and a larger Ga 84REVIEWS H.Schnˆckel und A.SchnepfFigure9.Arrangement of the Al atoms in the metalloid clusters a)[Al69R18]3À(4)and b)[Al77R20]2À(5)in a layered representation:41 12(red) 38(yellow) 18(blue)Al atoms;51 12(red) 44(yellow) 20(blue)Al atoms.R N(SiMe3)2.cluster10,which will be described in Section4.4.6),for which structural data are available,there are significant differences in the centers both amongst the clusters themselves and to the corresponding metals,whereby the Pd145cluster is the most similar with respect to the topology of the metal.However,in all cases the distance of the12nearest neighbors from the central atom is shorter than that in the metal,which shows that the bonding has shifted away from predominantly delocalized in the metal in the direction of localized molecular bonding.We find the significant differences in the Al13center of the Al69cluster and the Al77cluster frameworks of particular interest.Apparently even small changes in the cluster shell, which are probably too small to be observed with common nanoscopic methods(e.g.AFM:atomic force microscopy), lead to changes in the topology of the metal framework at the center which then affect the electronic properties.Unfortu-nately apart from a preliminary band-structure calculation of the Al77cluster[41]there have been no detailed investigations that could lead to a deeper understanding of the interactions between the cluster shell and the core.Such investigations, which could make use of the experimental structural data, could serve to model metal-surface reactions,such as the dissolution of aluminum.The structures of4and5suggest that Al I R units are formed primarily on the surface.According to the observations of4and5,such primary reactions could also lead to changes in the interior of the metal,even in the nanometer range.To approach an understanding of the relationship between the structures of the Al69and Al77clusters and that of metallic aluminum,we have compared frameworks of51and57naked Al atoms from these two clusters with an Al55unit from the metal.To do this,single-point self-consistent-field(SCF) calculations were carried out based on the experimental data from all three species[36]and the volume enclosing an area of the same electron density(0.004eä;Figure10).The results showed that the mean atomic volume(volume of the Al n cluster framework/number of Al atoms)decreases in the order Al513À>Al573À>Al553À.For improved comparability the same charge of3À,was specified.Although the AlÀAl bonds of the Al55cluster were the longest(2.86ä,as in Al metal)the Figure10.Arrangement of the naked Al atoms in[Al69R18]3À(4;section of the Al513Àstructure)and[Al77R20]2À(5;Al573Àsection),and an Al55section from the solid-state structure of elemental aluminum in ball-and-stick and space-filling representations including the calculated mean atomic volumes for the Al atoms in these three clusters.R N(SiMe3)2.increase in the coordination numbers in the order Al513À< Al573À<Al553Àleads to a contraction of the Al n cluster framework.The stepwise disproportionation of Al I com-pounds,which always yields Al metal at temperatures above around608C,is therefore associated with a contraction of the metal atom framework.This conclusion suggests that a closer investigation of the precipitates with metallic luster that are sometimes observed to form metallic mirrors on the vessel walls after disproportionation would be worthwhile.These could be larger Al clusters with cores of Al atoms that have contracted even further in the direction of the metal.All previously discussed metalloid Al clusters showthat the favored arrangement of Al atoms is a closest packing as in the metal,whereby the observed distortions reflect the adaptation of the cluster core to the AlR™corset∫.Since the packing density comes ever closer to that of the metal with increasing cluster size(Figure10),it is conceivable that there is an alternative pathway during the early stages of cluster for-mation that could lead to a less compact modification of aluminum.This hypothesis may not be so unlikely since the other Group III metals,boron and gallium(see Section4), also exist in several modifications.An experimental indication for a hypothetical b-aluminum modification is given by the results discussed in the following Section3.2.3.2.Al22Clusters as Intermediates in the Formation of Hypothetical b-AluminumDirectly after the condensation of AlX species,for example, in the presence of strong donors,the donor-stabilized Al4Br4¥4NEt3compound[24]is obtained in which the bonding can be described by means of classical2e2c bonds(see Section2.2). With weaker donors such as THF,the first polyhedral Al subhalides Al22X20¥12L(X Br(6),[27]Cl(7),[26]L THF, tetrahydropyran(THP))with a unique structure were re-cently obtained(Figure11).The icosahedral Al12core of6andREVIEWS Metalloid Aluminum and Gallium ClustersFigure11.Molecular structure of Al22Br20¥12THF(6).Of the THF molecules only the O atoms directly bonded to the Al atoms are shown. 7is reminiscent of the polyhedral boron subhalides(such as B4X4,B8X8,B9X9,and B12X122À),[42]in which each halogen atom X is directly bonded to a boron atom of the polyhedral framework.In contrast,in the Al22halides6and7,ten more Al atoms are directly bonded each to an Al atom of the icosahedral Al12framework to present a unique configura-tion.The outer ten Al atoms are additionally bonded each to two halogen atoms and saturated by a donor molecule.The apex and base atoms in the Al12icosahedron are naked,that is, they are each only shielded by one donor molecule.This type of metal-atom topology is surprising because it has not been observed for any element.It could be expected for boron clusters since,for example,the a-boron modification[43]in which a network of molecular icosahedral cluster units are to some extent connected by boron±boron bonds.Despite the great sensitivity of these Al22subhalides,it was possible to obtain solid-state27Al NMR and X-ray photoelectron spectroscopy(XPS)measurements,which showed indeed that three electronically different types of Al atoms are present.[26,44]With respect to the bonding of the Al atoms the structure of these Al22X20clusters shows some similarity to bonding in b-rhombohedral boron(which contains a B84unit with a central icosahedral B12framework of which all the boron atoms are connected to B6units[27]).Therefore,ab initio calculations were carried out on the stability of a hypothetical Al modification with the structure of a-boron.[26]The calculations showthat w ith an expansion of the closest-packed Al atoms in aluminum metal by about30%a structure analogous to a-boron would be energetically more stable(Figure12).An expansion of this type would be associated with an energy consumption of about33kJ molÀ1.As was shown in the discussion of the Al69and Al77clusters(4and5;Figure7d,e), a contraction in the direction of the bulk-metal structure does take place during disproportionation,thus the intermediate existence of a b-Al modification with a larger atom volume cannot be excluded.This hypothesis is supported bymodel Figure12.Calculated energy pathway for the real(––a-Al)and hypo-thetical(±±±b-Al)aluminum solid-state modifications during expansion. calculations that reveal that intermediate compounds analo-gous to6and7could be synthesized during disproportiona-tion of AlCl¥H2O to Al(solid)and AlCl3,that could then react further via a hypothetical b-Al modification to the final products Al(solid)and AlCl3(Figure13).[26,27]Figure13.Calculated energy scheme for the modeled disproportionation of AlCl to Al and AlCl3in the presence of H2O as the donor.For gallium,its wide range of structures containing molecular units will be discussed in Section4,[23]the most recent calculations performed in an analogous fashion predict that a previously unknown modification with the a-boron structure could be much easier to obtain since the required energy input during expansion is only about20%of that required for Al.[84]To summarize it can be stated that metalloid Al clusters which form structures with a constant ligand shell(N(SiMe3)2) showa close similarity w ith the topology of crystalline aluminum.The size of the clusters,which are intermediates on the way to the bulk metal,can be increased by increasing the temperature,however,temperatures above about608C lead exclusively to the metal.It is possible that there isREVIEWSH.Schnˆckel und A.Schnepf another reaction pathway which would lead initially to a polyhedral Al 22X 20cluster.There are many indications that this cluster can be regarded as an intermediate on the way to a newhypothetical Al modification.4.Metalloid Gallium Compounds 4.1.The Modifications of the Element The structurally demonstrated existence of seven modifi-cations for elemental gallium gives rise to the expectation of a larger diversity of metalloid clusters than observed for aluminum,for which only one element modification is known.To classify the topologies of the Ga atoms in all the Ga clusters described below,the most prominent structural features of the seven modifications are described in the following section.In Figure 14the structural units typical ofthe normal-pressure modifications a -,[45]b -,[46]g -,[47]and d -gallium [48]and for the high-pressure modifications Ga-II and Ga-III [49]are shown.Recently under very high pressure a Ga-IV modification was detected which has a fcc packing of the Ga atoms.[49b]Figure 14.Sections of the normal-pressure solid-state modifications a -,b -,g -,and d -gallium and the high-pressure modifications Ga-II and Ga-III.For a -gallium (coordination number 1 2 2 2)the short Ga ÀGa bond of 2.45äis characteristic,so that a -gallium is also described as a molecular metal made up of Ga 2dumb-bells.For the low-temperature phases b -,g -,and d -gallium the following characteristic units are observed:the ladder struc-ture (coordination number 2 2 2 2)for b -gallium,Ga 7-rings that stack to form tubes and a centered Ga n ™wire∫observed for g -gallium,and connected Ga 12icosahedra for d -gallium.In all cases pseudomolecular gallium units can be discerned that indicate a degree of covalent bonding,and therefore similarity to the neighboring element boron.In contrast,in the three high-pressure modifications Ga-II,Ga-III,and Ga-IV high coordination numbers and topologies of Ga atoms are observed (Figure 14)that point to analogies with the packing schemes of ™true∫metals such as the neighboring element aluminum.[49,50]The diversity of bonding options for Ga atoms to each other that are apparent from the different modifications can also be observed in the metalloid clusters.These metalloid clusters could also be described,perhaps more suitably and compre-hensively,as elementoid clusters since the atomic topologies observed are similar to those found in the bulk element.The special features of gallium in comparison to boron and aluminum in the elemental state,indicate that it would be less than helpful to describe the metal-rich compounds of all three elements on the basis of a single rule even though all three have the same number of valence electrons.The lack of a single ordering principle is a shortcoming,particularly for the gallium clusters,since as a result of their improved synthesis procedures,there is a larger number of them than the corresponding aluminum clusters.A purely formal means of classification for the gallium clusters would be to take,in addition to the oxidation number,the number of gallium atoms to demonstrate analogies to the topologies of the elemental state in the corresponding element modification.[51]4.2.Gallium ±Gallium BondsBefore starting the discussion of metalloid gallium clusters with several Ga ÀGa bonds,it would be appropriate to make a fewbasic remarks on gallium ±gallium bonding and a critical comment on gallium ±gallium triple bonds:A molecular organometallic compound containing the first Ga ÀGa 2e2c bond [52]was synthesized by Uhl et al.at the end of the 1980s (Figure 15a).[53]To clarify the term metal ±metal bond,weFigure 15.Schematic representation a)of the first digallane and b)[Ga 8{C(SiMe 3)3}6](9).have designated the [Ga 8R 6]cluster (R C(SiMe 3)3;Fig-ure 15b,and Figure 19),mentioned in Section 2.2,as a prototypic compound [32]with a 2e2c metal ±metal bond,this is because each of the atoms participating in the Ga ÀGa bond does so without bridging atoms and is exclusively bonded to other metal atoms of the same type.With the help of quantum-chemical calculations on the model compounds [Ga 2H 4]and [Ga 4H 4]and the experimental data for [Ga 2R 4]and [Ga 4R 4]the strength of the metal ±metal bond in [Ga 8R 6]can be classified as lying between that of a classical 2e2c bond and a 2e3c bond.[59]Such bonding found in cluster elements (e.g.in fullerenes and Zintl ions)is currently of intense interest and a reviewarticle on this topic has recently appeared.[54]Although there are no indications for the existence of Ga ÀGa double bonds,a discussion regarding the ™Ga ÀGa triple bond∫has raged for several years.[55]This was initiated。
Boundary Quantum Mechanics
a rXiv:q uant-ph/03865v112A ug23Boundary Quantum Mechanics ∗Pavel Krtouˇs †Institute of Theoretical Physics,Faculty of Mathematics and Physics,Charles University,V Holeˇs oviˇc k´a ch 2,18000Prague 8,Czech Republic October 25,2001A reformulation of a physical theory in which measurements at the initial and final moments of time are treated independently is discussed,both on the classical and quantum levels.Methods of the standard quantum mechanics are used to quantize boundary phase space to obtain boundary quantum mechanics —a theory that does not depend on the distinction between the initial and final moments of time,a theory that can be formulated without reference to the causal structure.As a supplementary material,the geometrical description of quantization of a general (e.g.curved)configuration space is presented.IntroductionMotivationIn this work we formulate boundary quantum mechanics—a modification of the standard quantum mechanics where states at the initial andfinal moments of time are treated independently.Our primary motivation for building the boundary quantum mechanics was an observation that in afield theory one usually has to define similar structures(such as e.g.,Fock bases,vacuum states,coherent states,field and momentum observables) both for the initial andfinal moments of time and these structures only differ in the time at which they are defined.An effort to simplify handling of different structures at the initial andfinal time led to a unified picture in which both time boundaries play a completely equivalent role.The main idea is to treat both the initial andfinal states of a physical system in an independent way,as if they would be states of different systems.The Hilbert space of boundary quantum mechanics is thus given as a tensor product of the initial andfinal Hilbert spaces.The dynamics of the boundary quantum mechanics is given by specifying a special physical state|phys)that contains all information about dynamical correlations.Surprisingly,the resulting theory does not need to distinguish between the initial andfinal states—it can be formulated in a way in which we do not need to split the boundary of a(space)time domain on which we study the system to the initial andfinal parts.The consequence of this fact is that we can use the formalism of boundary quantum mechanics in situations when we do not have a reasonable causal structure which would allow us to identify the“initial”and“final”moments of time,particularly,we can use the formalism in the Euclidian form of a theory.The material presented here is based on some parts of Ref.[1].The work[1]was concerned mainly with a study of the relation between quantizations of a scalarfield theory and relativistic particle theory.Boundary quantum mechanics was used for an alternative description of the scalarfield theory.The general framework leading to boundary quantum mechanics was scattered in several places in Ref.[1].Here, the material is presented in a modified and more compact form with an emphasis on the construction of the general formulation of the boundary mechanics.After boundary quantum mechanics was constructed and used in Ref.[1]the author has found out that similar ideas have been pursued in the context of quantum gravity[2,3],however,in these works the idea of treating the different moments of time independently has been extended much farther—here“all moments of time”are treated independently,hence,the constructed Hilbert space of the theory is given by some kind of a continuous tensor product of Hilbert spaces for each time. Plan of workThe explanation of the formalism is divided to three chapters.In Chapter1a clas-sical analogue of boundary quantum mechanics is constructed,namely the bound-ary phase space is defined and its connection to standard phase spaces is studied. This chapter formulates the theory on a very general level.It allows to define theboundary phase space without a reference to the causal structure.However,these details are not necessary for the following chapters—if one is not interested in the causal(in)dependence of the boundary phase space,it is sufficient to understand the boundary phase space on the level explained in the overview and summary of Chapter1.The way of treating the general dynamical theory has been mainly inspired by Ref.[4].The material presented in Chapter2is actually independent of the main sub-ject—of boundary quantum mechanics.In this chapter we present a geometrical formulation of quantization for a system with a phase space with cotangent bundle structure T⋆V over some configuration space V.This is a generalization of the standard quantum mechanical methods of quantization of the position and mo-mentum variables to the situation when the space of“positions”V does not have a linear structure—when it is a general manifold.Only a construction of“position”and“momentum”observables and their position representation is presented here, dynamical questions are not discussed.Finally,boundary quantum mechanics is formulated in Chapter3.First,the theory is built on the basis of the usual quantum mechanics.Afterwards,it is shown that boundary quantum mechanics can be constructed immediately from the boundary phase space without reference to quantum mechanics at a given time.At the end the issue of dynamics is discussed.The main text is supplemented by three appendices in which some of the ge-ometrical notions are reviewed.Appendix C defines the notion of densities of a general(complex)weight on a manifold.Appendices A,B contain a geometri-cal formultaion of symplectic geometry.Most of this material is well known(see, e.g.,[5,6])and it is included mainly tofix the notation and remind the reader of properties of different introduced objects.However,let us note that Appendix B also defines covariant partial derivatives on tangent and cotangent bundles—a notion which,to the author’s knowledge,is not defined elsewhere.NotationWe use abstract indices to denote the tensor structure of different tensor objects (see e.g.[7]).They indicate which space the object is from and allow us to write down a contraction in the tensor algebra by the usual repetition of the indices.We distinguish tensors with abstract indices from their coordinate representation.We use bold letters for the abstract indices and normal letters for coordinate indices (but you can hardlyfind them here).Hence,choosing a base e a a and dual baseǫa a,a=1,2,...,we can write A a...b...=A a...b...e a aǫb b...,and A a...b...=A a...b...ǫa a e b b....HereA a...b...is a tensor object and A a...b...is a“bunch”of numbers depending on the base.Because it can be tiresome to write indices all the time(but it is sometimes inescapable),we drop them if it is clear what structure the object has.(In fact,we view the abstract indices as some kind of a“dress”of the tensor object which serves to specify tensor operations.)We also use an alternative notation for contraction using an infix operator dot(we use different dots for different spaces),i.e.,for example,a·ω=ω·a=a nωn or(a·g)n=a m g mn.1Boundary,canonical,and covariant phase spacesOverviewThe main goal of this chapter is to define a boundary phase space—a kinematical area of the classical counterpart of boundary quantum mechanics.We will start our construction on a very general level and we will see that the boundary phase space can be introduced for a very broad class of theories.However,after this general introduction we turn to a more specific theory to grasp the meaning of the boundary phase space and to understand its relation to standard phase spaces used in physics.We represent it as a cotangent bundle over the boundary value space and,at the end,we introduce special types of observables that will be quantized in the next chapter.Before turning to a discussion of a general situation let us note that the basic idea lying behind the boundary phase space is very simple.The boundary phase space is a space of canonical data(“values”and“momenta”)at both the initial andfinal time with a symplectic structure induced from canonical phase spaces at the initial andfinal moment of time.The main nontrivial output of the general discussion below is a construction of the boundary phase space without reference to the causal structure,without necessity of splitting the boundary data to the initial andfinal parts.The space of histories and the actionA physical theory can be specified by a space of elementary histories H and a dynamical structure on it.Elementary histories represent a wide class of potentially imaginable evolutions of the system,not necessarily realized in the nature.Examples of the spaces of histories are the space of all possible trajectories in the spacetime(theory of a relativistic particle),the space of all possiblefield configuration on the spacetime(field theory),the space of all possible connections on a spacetime(gaugefield theory)or the space of all maps from one manifold to another(target)manifold(strings,membranes,...).The space of histories of a general nonrelativistic system is a space of trajectories in a configuration space V o —in space of“positions”.We restrict ourselves to theories that are local on some inner manifold N and we pay attention to this dependence.Generally,histories of such local theories can be represented as sections of somefibre bundle over the inner manifold.We use x,y,...as tensor indices for objects from tangent tensor spaces T H and the dot •for contraction in these spaces.Let us note that“vectors”from T H are againsections of some bundles over the inner manifold,i.e.,they are essentially functions (or distributions),and their tensor indices x,...denote also the inner manifold dependence.The contraction•thus includes integration over the inner manifold.Almost all known theories can be reformulated in this way.For example,el-ementary histories of a general nonrelativistic system can be viewed as mapping from a one dimensional inner manifold N(“time-line”manifold)to the so-called target manifold V o,i.e.,as sections of the trivialfibre bundle N×V o over N.The realization of afield theory is even more straightforward—the inner manifold isspacetime and histories are sections of some bundle over it.We will restrict our-selves mainly to these two cases.Typical examples are a particle in a curved space and the scalarfield theory(see[1]for a discussion of the latter case).We assume that we are able to restrict the theory to any domainΩin the inner manifold N.It means that we are able to speak about space of histories H[Ω]on the domainΩ.We will see that the domain of dependence plays an important role in the dynamics.On the general level,we admit any sufficiently bounded domainΩwith a smooth boundary∂Ω.We need to deal with a bounded domain to assure that the action functional is well defined on a sufficiently wide set of histories.Generally,if the domain is compact,the action is defined for all smooth histories.However,we can also allow domains that are not compact“in some insignificant directions”.A typical example is a sandwich domain in a globally hyperbolic spacetime between two non-intersecting non-compact Cauchy surfaces.Such a domain is unbounded in the spatial direction and this fact has to be compensated by a restriction of the set of histories to those that fall-offsufficiently fast at spatial infinity.We cannot do the same thing in the temporal direction because we would exclude physically interesting histories—specifically,the solutions of the classical equations of motion. In case of a nonrelativistic system the domainΩis simply a compact interval in the one dimensional inner manifold N.The localization of histories on the domainΩalso gives us a localization of elements of the tangent spaces T H,i.e.,we can speak about a space T H[Ω].We call these tangent vectors linearized histories.As we said,the tangent space at h can be represented as a vector bundle over the inner manifold(or over the domain Ω).The dynamics of the system is given by a domain-dependent action S[Ω]S[Ω]:H→R.(1.1) Let us note that we cannot generalize the action to a functional S[N]on the whole inner manifold—it would be infinite for most physically interesting histories.The action is local,i.e.,for anyΩS[Ω](h1)=S[Ω](h2)if h1=h2onΩ,(1.2) and additive under smooth joining of domains,i.e.,S[Ω](h)=S[(Ω1](h)+S[Ω2](h),(1.3) whereΩ=Ω1∪Ω2is a domain andΩ1∩Ω2is a submanifold without boundary which is a subset of both∂Ω1and∂Ω2.The equation of motionIn general,we work with smooth histories and smooth domains with a boundary, unless stated otherwise.We assume sufficient smoothness of the action but we skip the discussion of this issue.However,we explicitly assume that the action is essentially of thefirst-order.In short,this means that the action leads to second-order equations of motion.On ageneral level,this can be formulated by a condition that the variation of the action (keeping the domainΩfixed)can be written in the following wayd S[Ω](h)=χ[Ω]δS(h)−P[∂Ω](h).(1.4) This relation represents an“integration by parts”usually employed in the variation of the action.A description of individual terms follows.We use the gradient operator d x on the space of histories H to denote the variation.It is defined by the usual relationdδh•d S[Ω](h)=a The symbol“δ”does not represent any operation here;it should be understood as a part of the symbolδS.is a derivative of the form δS using an ultralocal connection D .It is easy to check that for a classical history h,thanks to (1.6),the second variation of the action δ2S (h)does not depend on the choice of the connection D .We defineδ2S xy = δ2S yx andδ2S [Ω]=(χ[Ω]δ)• δ2S , δ2S [Ω]=δ2S •(χ[Ω]δ),(1.9)satisfying again δ2S xy [Ω]= δ2S yx [Ω].We assume that the equation of motion has a well-defined boundary problem on the domain Ω,i.e.,we assume the existence of a unique solution from S for a given restriction of a history to the boundary.Moreover,we assume that the lin-earized equation of motion has a well-formulated Dirichlet and Neumann boundary problem,i.e.,there is a unique solution to the linearized equation of motion for a given linearized value on the boundary or linearized momentum on the boundary.This requires some generality of the action —for example we exclude a massless scalar field.More serious is the restriction that we must also exclude theories with local symmetries —see [4]for some details on this case.When working with the manifold S ,we use A ,B ,...for tangent tensor indices.Boundary phase space Next we define the boundary symplectic structure d P [∂Ω]to be the external deriva-tive of the generalized momentum 1-form P [∂Ω],which turns out to be the Wron-skian of the second variation of the action (see (1.8)),d P [∂Ω]= δ2S [Ω]− δ2S [Ω].(1.10)We say that two histories are canonically equivalent on the boundary if they have the same restriction on the boundary and the same momentum P .We call the quotient of the space H with respect to this equivalence the boundary phase space B [∂Ω].A point from the boundary phase space thus represents values and momenta on the entire boundary ∂Ω,i.e.,at both the initial and final time.We use A ,B ,...as tensor indices for tensors from the tangent spaces T B [∂Ω].It is straightforward to check that vectors tangent to the orbits of equivalence are degenerate directions of the boundary symplectic form d P [∂Ω]and therefore we can define its action on the space B [∂Ω].We will require that the form d P [∂Ω]is non-degenerate on the boundary phase space.Because the external derivative of this form is zero,it is indeed a symplectic form in the sense of Appendix A,and it gives a symplectic space structure to the space B [∂Ω],thus justifying the name boundary phase space.The space S is a submanifold of H and,therefore,it defines a submanifold of the space B [∂Ω],which we denote by the same letter S .Lagrangian densityUntil now,we have been developing the formalism on a very general level.In the following we restrict to theories with the action given byS[Ω](h)= ΩL(h,Dh),(1.11)where L is the Lagrangian density—density on the inner manifold N—ultralocally dependent on the value of the history and“velocities”,i.e.,inner space derivatives of the history.bIn general,we need some additional structure on thefibre bundle H to define the“velocity”(an inner space derivative of the history)—we need,for example, a connection on the bundle.There can exist a natural connection(e.g.if we can identifyfibres of the bundle)or a choice of the connection can be equivalent to a specification of an externalfield(a gaugefield of Yang-Mills theories).In the following we will have in mind mainly a general nonrelativistic system,where we do not need any additional structure—the velocity can be simply understood as a derivative of the trajectory h:N→V o with respect to the“proper time”(a preferred coordinate on N).In this simple case the variation of the action and an integration by parts gives us the decomposition(1.4)withδS and P[∂Ω]as follows:δS(h)=∇L∂˙h(h,˙h) .,(1.12)P[∂Ω](h)=∂Lb The formalism developed until now is more general—it covers for example the case of the Einstein-Hilbert action for gravity for which the Lagrangian density contains second spacetime derivatives of the metric.But this dependence is degenerate and it is possible to satisfy the above conditions if a proper boundary term is chosen.the space of histories H is the space of functions on spacetime,and the indices x,... used for vectors from T H actually represent points in spacetime.Similarly,the space V[∂Ω]is the space of functions on the boundary∂Ωof a spacetime domainΩand indices x,...represent points on the boundary.In case of the target manifold being not so simple,all these indices also carry information about a direction in the target manifold.Another simple case is the nonrelativistic system where the inner manifold is one dimensional.In this case the linearized historyδh x represents a time dependent target-manifold-vector-valued function,i.e.,the index x represents a time variable and a direction in the target manifold.The boundary∂Ωconsists only of two points from N and the boundary value x of a trajectory h is a pair of end points x=[x f,x i]. The space of boundary values V[∂Ω]is thus isomorfic to V o×V o and the tangent space T V[∂Ω]to a direct sum T V o⊕T V o.Therefore,the tensor indices x,... correspond to pairs of directions in the target manifold and the contraction·reduces to a contraction overfinite dimensional vector spaces.We denote the projection from H to V[∂Ω]by x[∂Ω].We already said that the condition that the generalized momentum does not contain inner space derivatives normal to the boundary in its variational argument ensures that P x[∂Ω]can be realized as a distribution(in the x argument)on the boundary values od the lin-earized histories—we do not need any other information about a linearized history δh x except its value on the boundary to computeδh x P x[∂Ω].Translation between linearized histories and its boundary values is,of course,the differential D x[∂Ω]of the projection x[∂Ω].Hence,we can represent the generalized momentum in the following form:P x[∂Ω]=p x[∂Ω]D x x x[∂Ω].(1.14)Here p[∂Ω](h)is from the cotangent bundle T⋆x(h)V[∂Ω].The differential D xxx[∂Ω]understood as a distribution(in the x argument)is actually a delta function with a support on the boundary(multiplied by a(finite dimensional)unit tensor on the target manifold).x[∂Ω](h)and p[∂Ω](h)represent the values and the momenta of the history h at both the initial andfinal time.The meaning of x[∂Ω](h)is clear from its definition; the meaning of p[∂Ω](h)can be seen—at least in case of a one dimensional inner manifold—by comparing Eq.(1.14)and Eq.(1.13).The same interpretation holds in the general case,too(see[1]for the details of the scalarfield case).In the following,we drop the boundary dependence of x and p.Next we define the classical history¯h(x)with a given boundary value xδS(¯h(x))=0,x(¯h(x))=x(1.15) and the classical action¯S[Ω](x)=S[Ω](¯h(x)).(1.16) We use¯h also for the induced map from the space V[∂Ω]to the boundary phase space B[∂Ω],and x and p for the induced maps from the boundary phase space B[∂Ω]to the spaces V[∂Ω]and T⋆V[∂Ω].This suggests that we can represent the boundary phase space B[∂Ω]as a cotangent bundle T⋆V[∂Ω].Indeed,thecanonical symplectic structure of the cotangent bundle(B.7)does coincide with d P[∂Ω]:∇A p x∧D x B x=d A(p x D x B x)=d A P B.(1.17) The space S as a submanifold of B[∂Ω]can be characterized using the conditionp=−d¯S(x),(1.18) which follows fromd x¯S=D x x¯h d x S(¯h)=D x x¯h δS x[Ω](¯h)−P x[∂Ω](¯h) ==−D x x¯h D y x x(¯h)p y(¯h)=−p x(¯h).(1.19) Linearization of Eq.(1.18)givesD A x¯h=∇A x∂p y(1.20)(see Appendix B for definitions of objects used here,especially Eq.(B.6)).Causal structureUntil now we have not needed any timeflow in the underlying inner manifold N. It could be spacetime,an inner sheet of a string,or a one dimensional time-line—in all these cases we do have some kind of timeflow.However,the formalism also works in a more general situation.We can use it,for example,for the Euclidian form of the theory,where we do not have any time direction.Now,we will use the timeflow for thefirst time and we will add an additional causal structure that will allow us to define concepts such as canonical and covariant phase spaces.All what we will use is an assumtion that the boundary of the domain can be split into two disjoint parts without a boundary∂Ω=∂Ωf∪∂Ωi=−Σf∪Σi,∂Ωf=−Σf,∂Ωi=Σi,(1.21)each of them carrying a full set of data(see the condition below).Here the minus sign suggests an opposite choice of the normal direction orientation for one part of the boundary.Clearly,we have in mind two Cauchy hypersurfaces that define a sandwich domain in a globally hyperbolic spacetime,or two end points of the interval in the one dimensional inner manifold N in the case of a non-relativistic system.The decomposition in(1.21)allows us to writeV[∂Ω]=V[Σf]×V[Σi],B[∂Ω]=−B[Σf]⊕B[Σi],T V[∂Ω]=T V[Σf]⊕T V[Σi],(1.22)and we will use shorthands V,V f,V i and B,B f,B i.In case offield theory,the space V f(or V i,respectively)represents the space offield configurations on thefinal(or the initial)Cauchy hypersurface.In case of particle theory,spaces V f,V i represent positions of the particle at thefinal orinitial time,i.e.,V f=V i=V o.Similarly B f(or B i)represent canonical data (values and momenta)at thefinal(or initial)time.We require that both parts contain a full set of boundary data—there should exist a unique classical history for a given element from B f or B i.Thanks to the locality,we can decompose the symplectic structure d P[∂Ω]asd P[∂Ω]=−d P[Σf]+d P[Σi].(1.23)d P[Σf]and d P[Σi]play the role of the symplectic structure on B f and B i.We will call these spaces canonical phase spaces.The minus sign in the relations(1.22) reflects the relation of these spaces as symplectic spaces.The canonical phase spaces can be again represented as cotangent bundles T V f and T V i through the maps x f,p f and x i,p i.Let us note that p f takes into account the opposite orientation of the normal direction toΣf and∂Ωf,so thatp=−p f⊕p i.(1.24) Covariant phase spaceFinally,we can also give a phase space structure to the space of classical histories S. First we note that,thanks to(1.10),solutionsξ1,ξ2∈T S of linearized equations of motion(1.7)satisfyξ1•d P[∂Ω]•ξ2=0.(1.25) Therefore,it follows from(1.23)that d P[Σf]and d P[Σi]have the same restrictionωon the space S.ξA1 ωABξB2=ξ1•d P[Σf]•ξ2=ξ1•d P[Σi]•ξ2.(1.26) In the same way,we check that the same expression for ωholds for any future-oriented Cauchy hypersurfaceΣ.It means that we have equipped the space of classical histories S with the symplectic structure ω.We will call this space the covariant phase space.From Eq.(1.17)follows that the V f,V i and T⋆V f,T⋆V i-valued observables x f,x i and p f,p i are canonically conjugate on this space(cf. Appendix A):ωAB =∇Ap f x∧D xBx f=∇Ap i x∧D xBx i.(1.27)We can invert the symplectic form ωto get ω-1:ω-1AM ωBM = ω-1M A ωM B=δAB.(1.28)If we view S as a subspace of the boundary phase space B we can understandω-1as a tensor from T2B tangent to S in both indices.Because the differential D¯h of the map¯h:V→B(it is a restriction of the map(1.15)to B)plays the role of a projector of vectors from T V to vectors from T B tangent to S,we can writeω-1=D¯h·g c·D¯h(1.29) with an antisymmetric tensor g c∈ing(1.20),(1.28),and(1.27)we getg c·(d f d i¯S−d i d f¯S)=δV.(1.30)This means thatg c =g if −g fi,g yx if =g xy fi,g if ·d f d i ¯S =δV i ,g fi·d i d f ¯S =δV f ,(1.31)and,using Eq.(1.20)again,we getω-1= ∇x ∂p u (∇u d x ¯S ) g xy c ∇y ∂p v == ∂∂x f −∇u ∂p f u + ∂∂x i −∇u ∂p i u ++ ∇x ∂x ++ ∂∂p i y−∂∂p f y ++∇x ∂p f u−∂∂x i ++ ∇x ∂p i u −∂∂x f.(1.32)Here,∇is any covariant derivative on the value space V ,∇f and ∇i are its restric-tions to V f and V i ,and d f ,d i are gradients on V f and V i .Or,if we view S as a subspace of the space of histories H we can understand ω-1as a tangent tensor from T 2H that satisfies the linear equation of motion in both indices.We call this representation the causal Green function G cG xy c =D x x ¯h g xy c D y y ¯h ,(1.33)where we now understand ¯has a map from V to H .In the space T H ,Eq.(1.28)takes the formG c •d P [Σ]=−D C [Σ],(1.34)where D C [Σ]is a Cauchy projector of a history on the linearized classical history with the same value and momentum on the surface Σ.It is,of course,an identity on T S .Similarly to Eq.(1.33)we can introduce G if and G fi,which turn out to be the advanced and retarded Green functions.g c ,g if ,and g fiare thus the corresponding Green functions evaluated on the boundary ∂Ω.Poisson bracketsThe Poisson brackets of two observables on a phase space are defined by (A.5).We can compare Poisson brackets in the sense of different phase spaces.Clearly,any observable on H generates an observable on S and we can define{A,B }S =d x A G xy c d y Bon S .(1.35)For observables depending only on the boundary values and momenta —i.e.,for observables on B —we can define the Poisson brackets in the sense of the boundary phase space{A,B }B =d A A d P -1AB d B B =∂A ∂x −∇x A∂p x .(1.36)With the help of (1.32)we find that the covariant Poisson brackets for such ob-servables are given by{A,B }S =d A A ω-1AB d B B ==∂A ∂x f −∇u A ∂p f u + ∂A ∂x i −∇u A ∂p i u ++∇x A ∂x ++ ∂A ∂p i y−∂A∂p f y ++ ∇x A ∂p f u −∂A ∂x i ++ ∇x A ∂p i u−∂A ∂x f .(1.37)Moreover,for observables localized only on Σf or Σi we have{A f ,B f }B f =−{A f ,B f }B ={A f ,B f }S ,{A i ,B i }B i ={A i ,B i }B ={A i ,B i }S .(1.38)Observables at most linear in momentaDuring the quantization we will be interested in a special kind of observables on the boundary phase space B (or,in general,on any phase space with the cotangent bundle structure).We will investigate observables dependent only on the value and observables linear in the momentum.We define the following observables for a function f and a vector field a on VF f =f (x ),(1.39)G a =a x (x )p x .(1.40)The Poisson brackets of these observables are{F f 1,F f 2}B =0,{F f ,G a }B =−F a ·d f ,{G a 1,G a 2}B =G [a 1,a 2].(1.41)Here [a 1,a 2]is the Lie bracket of the vector fields a 1,a 2.In the sense of the covariant phase space we have{F f 1,F f 2}S =F d f 1·g c ·d f 2on S (1.42)。
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(3)
(−1)Nex [c] Z0 [c]
(1)
with each path c composed of a set of closed loops of the spatial trajectories of all fermions and Z0 [c] > 0. The sign structure is then governed by (−1)Nex [c] , with Nex [c] = N − Nloop [c] where N = w wCw (c) is the total number of fermions and Nloop [c] = w Cw (c) the closed loop number, in which w denotes the number of fermions in a loop (also called the winding number[3] of the loop) and Cw (c), the number of loops with a given w for a given path c. Here we report our discovery of a remarkably sparse sign structure for the t-J model, which can be rigorously identified at arbitrary doping. Basically, we shall prove
PACS numbers: 71.10.Fd,71.27.+a,02.70.Ss,74.20.Mn
The progress in the understanding of the physics of strongly interacting electron systems has been strongly hindered by the infamous fermion minus sign problem rendering field theoretical and statistical physics methods to be ill behaved for fermions. The t-J model, catching the essence of the doped Mott insulators, is archetypical. Despite twenty years of concerted effort, inspired by its relevance towards the problem of high Tc superconductivity,[1] nothing is known rigorously about this model, except then for the one dimensional case. In fact, the other exception is the Mott-insulating state at half-filling, where the Hubbard projection turns the indistinguishable fermions into distinguishable spins, and the remnant signs of the unfrustrated spin problem can be gauged away by a Marshall sign transformation.[2] Upon doping, however, the fermion signs get active again but it is obvious that the sign structure has to be quite different from that of a Fermi gas, given that all signs disappear at half filling. It is instructive to first specify the sign structure in a Fermi gas. In a path-integral formalism,[3] the partition function of a Fermi gas can be expressed as ZFG =
1
arXiv:0802.0273v1 [cond-mat.str-el] 3 Feb 2008
We demonstrate that the sign structure of the t-J model on a hypercubic lattice is entirely different from that of a Fermi gas, by inspecting the high temperature expansion of the partition function up to all orders, as well as the multi-hole propagator of the half-filled state and the perturbative expansion of the ground state energy. We show that while the fermion signs can be completely gauged away by a Marshall sign transformation at half-filling, the bulk of the signs can be also gauged away in a doped case, leaving behind a rarified “irreducible” sign structure that can be enumerated easily by counting exchanges of holes with themselves and spins on their real space paths. Such a sparse sign structure implies a mutual statistics for the quantum states of the doped Mott insulator.
On the sign structure of doped Mott insulators
K. Wu,1 Z.Y. Weng,1 and J. Zaanen2
2
Center for Advanced Study, Tsinghua University, Beijing, 100084, China Instituut Lorentz for Theoretical Physics, Leiden University, Leiden, The Netherlands (Dated: February 5, 2008)
for a given c composed of a set of closed loops for all holes and spins (an example is shown in Fig. 1), where ↓ Nh [c] denotes the total number of exchanges between the h holes and down spins and Nex [c] the total number of exchanges between holes. In addition to appearing in the above partition function, the sign structure τc will be also present in various physical quantities based on expansions in terms of quantum-paths in real space: the n-hole propagator of the Mott-insulating state as well as the zero temperature perturbation theory of the ground state energy (both up to all orders). Compared to the full fermion signs in (1), which is an exactly solvable problem for a Fermi gas,[3] the “sign problem” for the t-J model then becomes that τc in (3) is too sparse to be treated as a fermion perturbative problem. It implies that in the mathematically equivalent slave-boson representation, the no double occupancy constraint must play a crucial role to “rarefy” the statistical signs of fermionic “spinons” in order to reproduce the correct sign structure τc , which disappears at half-filling. On the other hand, in the slave-fermion representation besides the statistical signs associated with the fermionic h “holons” [related to Nex in (3)], extra signs in τc will have to be generated dynamically , which are previously known as the phase strings identified in the one-hole case.[4] In particular, we will show that in the two-dimensional (2D) case τc can be precisely captured by a pair of mutual Chern-Simons gauge fields: the electrical charges feel π flux-tubes attached to the spin “particles” and vice versa, in an all-boson formalism which is known as the phase string formulation derived before by a different