2012CASTEP文章汇总

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弗朗西斯·普朗克《长笛与钢琴奏鸣曲》赏析--优秀毕业论文

年月日西安音乐学院学位论文使用授权说明西安音乐学院学位论文使用授权说明西安音乐学院学位论文使用授权说明西安音乐学院学位论文使用授权说明本人送交西安音乐学院的学位论文的复印件及电子文档可以采用影印缩印或其他复制手段予以保存
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西安音乐学院申请硕士学位论文
弗朗西斯·普朗克《长笛与钢琴奏鸣曲》赏析
弗朗西斯.普朗克的《长笛与钢琴奏鸣曲》此曲顾名曰奏鸣曲，是一个体裁与风格上的概念，不是曲式结构的概念，实则只算 Sonata 的奏鸣套曲。弗朗西斯.普朗克的《长笛与钢琴奏鸣曲》是受美国柯立芝基金会(Coolidge Foundation) 委托而创作，为了纪念美国的艺术推动者伊丽莎白.柯立芝夫人( Elizabeth Sprague Coolidge,1864-1953)于 1957 年完成的作品，献给法国著名长笛家朗帕尔并由其担任首演。现如今，这首《长笛与钢琴奏鸣曲》已经成为了长笛演奏者的必备曲目。同时，这首作品显示了法国乐坛杰出的木管成就，具有典型性和代表性。F.普朗克为了表现与真实世界的扭曲与矛盾，善于运用法国民间音乐的自然元素和特点旋律去装饰 20 世纪音乐的不协和性。音乐作品具有超现实主义的色彩。周而复始的节奏型及频繁交替的调性变化，使得作品结构质朴简练而又多姿多彩。在作品的演奏特点方面，乐器演奏的音域适中、力度变化丰富、风格独特等。目前国内对于 F.普朗克及其作品熟知的不多，因此有必要对该作品展开具体的研究，从而提供给演奏者更深入的关于 F.普朗克的史料。笔者将由演奏法、音色情感及创作特征等方面入手，可以提供学习者一定程度上关于演奏与技巧的专业知识。《长笛与钢琴奏鸣曲》音乐内容丰富。
研究Hale Waihona Puke 签名：签字日期：年月日

【转】Google的2012论文

【转】Google的2012论文【转】Google的2012论文转自：Google的论文一直是业界的风向标，尤其在机器学习、分布式系统、网络等方面很多创新性的成果都是由他们首先提出的。

这篇博客收集了Google在2012年所发表的优秀论文，分为：算法理论、人机交互、信息收集、机器学习、机器翻译、自然语言处理等15大类，请各取所需：Posted by Corinna Cortes and Alfred Spector, Google ResearchGooglers across the company actively engage with the scientific community by publishing technical papers, contributing open-source packages, working on standards, introducing new APIs and tools, giving talks and presentations, participating in ongoing technical debates, and much more. Our publications offer technical and algorithmic advances, feature aspects we learn as we develop novel products and services, and shed light on some of the technical challenges we face at Google.In an effort to highlight some of our work, we periodically select a number of publications to be featured on this blog. We first posted a set of papers on this blog in mid-2010 and subsequently discussed them in more detail in the following blog postings. In a second round, we highlighted new noteworthypapers from the later half of 2010 and again in 2011. This time we honor the influential papers authored or co-authored by Googlers covering all of 2012 -- covering roughly 6% of our total publications. It’s tough choosing, so we may have left out some important papers. So, do see the publications list to review the complete group.In the coming weeks we will be offering a more in-depth look at some of these publications, but here are the summaries:Algorithms and TheoryOnline Matching with Stochastic RewardsAranyak Mehta*, Debmalya Panigrahi [FOCS'12]Online advertising is inherently stochastic: value is realized only if the user clicks on the ad, while the ad platform knows only the probability of the click. This paper is the first to introduce the stochastic nature of the rewards to the rich algorithmic field of online allocations. The core algorithmic problem it formulates is online bipartite matching with stochastic rewards, with known click probabilities. The main result is an online algorithm which obtains a large fraction of the optimal value. The paper also shows the difficulty introduced by the stochastic nature, by showing how it behaves very differently from the classic (non-stochastic) online matching problem.Matching with our Eyes ClosedGagan Goel*, Pushkar Tripathi* [FOCS'12]In this paper we propose a simple randomized algorithm for finding a matching in a large graph. Unlike most solutions to this problem, our approach does not rely on building largecombinatorial structures (like blossoms) but works completely locally. We analyze the performance of our algorithm and show that it does significantly better than the greedy algorithm. In doing so we improve a celebrated 18 year old result by Aronson et. al.Simultaneous Approximations for Adversarial and Stochastic Online Budgeted AllocationVahab Mirrokni*, Shayan Oveis Gharan, Morteza Zadimoghaddam, [SODA'12]In this paper, we study online algorithms that simultaneously perform well in worst-case and average-case instances, or equivalently algorithms that perform well in both stochastic and adversarial models at the same time. This is motivated by online allocation of queries to advertisers with budget constraints. Stochastic models are not robust enough to deal with traffic spikes and adversarial models are too pessimistic. While several algorithms have been proposed for these problems, each algorithm was known to perform well in one model and not both, and we present new results for a single algorithm that works well in both models.Economics and ECPolyhedral Clinching Auctions and the Adwords PolytopeGagan Goel*, Vahab Mirrokni*, Renato Paes Leme [STOC'12] Budgets play a major role in ad auctions where advertisers explicitly declare budget constraints. Very little is known in auctions about satisfying such budget constraints while keeping incentive compatibility and efficiency. The problem becomes even harder in the presence of complex combinatorialconstraints over the set of feasible allocations. We present a class of ascending-price auctions addressing this problem for a very general class of (polymatroid) allocation constraints including the AdWords problem with multiple keywords and multiple slots.HCIBacktracking Events as Indicators of Usability Problems in Creation-Oriented ApplicationsDavid Akers*, Robin Jeffries*, Matthew Simpson*, Terry Winograd [TOCHI '12]Backtracking events such as undo can be useful automatic indicators of usability problems for creation-oriented applications such as word processors and photo editors. Our paper presents a new cost-effective usability evaluation method based on this insight.Talking in Circles: Selective Sharing in Google+Sanjay Kairam, Michael J. Brzozowski*, David Huffaker*, Ed H. Chi*, [CHI'12]This paper explores why so many people share selectively on Google+: to protect their privacy but also to focus and target their audience. People use Circles to support these goals, organizing contacts by life facet, tie strength, and interest.Information RetrievalOnline selection of diverse resultsDebmalya Panigrahi, Atish Das Sarma, Gagan Aggarwal*, and Andrew Tomkins*, [WSDM'12]We consider the problem of selecting subsets of items thatare simultaneously diverse in multiple dimensions, which arises in the context of recommending interesting content to users. We formally model this optimization problem, identify its key structural characteristics, and use these observations to design an extremely scalable and ef?cient algorithm. We prove that the algorithm always produces a nearly optimal solution and also perform experiments on real-world data that indicate that the algorithm performs even better in practice than the analytical guarantees.Machine LearningLarge Scale Distributed Deep NetworksJeffrey Dean, Greg S. Corrado*, Rajat Monga, Kai Chen, Matthieu Devin, Quoc V. Le, Mark Z. Mao, Marc’Aurelio Ranzato, Andrew Senior, Paul Tucker, Ke Yang, Andrew Y. Ng, NIPS 2012;In this paper, we examine several techniques to improve the time to convergence for neural networks and other models trained by gradient-based methods. The paper describes a system we have built that exploits both model-level parallelism (by partitioning the nodes of a large model across multiple machines) and data-level parallelism (by having multiple replicas of a model process different training data and coordinating the application of updates to the model state through a centralized-but-partitioned parameter server system). Our results show that very large neural networks can be trained effectively and quickly on large clusters of machines.Open Problem: Better Bounds for Online Logistic Regression Brendan McMahan* and Matthew Streeter*, COLT/ICML'12Joint Open Problem Session, JMLR: Workshop and Conference Proceedings.One of the goals of research at Google is to help point out important open problems--precise questions that are interesting academically but also have important practical ramifications. This open problem is about logistic regression, a widely used algorithm for predicting probabilities (what is the probability an email message is spam, or that a search ad will be clicked). We show that in the simple one-dimensional case, much better results are possible than current theoretical analysis suggests, and we ask whether our results can be generalized to arbitrary logistic regression problems.Spectral Learning of General Weighted Automata via Constrained Matrix CompletionBorja Balle and Mehryar Mohri*, NIPS 2012.Learning weighted automata from finite samples drawn from an unknown distribution is a central problem in machine learning and computer science in general, with a variety of applications in text and speech processing, bioinformatics, and other areas. This paper presents a new family of algorithms for tackling this problem for which it proves learning guarantees. The algorithms introduced combine ideas from two different domains: matrix completion and spectral methods.Machine TranslationImproved Domain Adaptation for Statistical Machine TranslationWei Wang*, Klaus Macherey*, Wolfgang Macherey*, FranzOch* and Peng Xu*, [AMTA'12]Research in domain adaptation for machine translation has been mostly focusing on one domain. We present a simple and effective domain adaptation infrastructure that makes an MT system with a single translation model capable of providing adapted, close-to-upper-bound domain-specific accuracy while preserving the generic translation accuracy. Large-scale experiments on 20 language pairs for patent and generic domains show the viability of our approach.Multimedia and Computer VisionReconstructing the World's MuseumsJianxiong Xiao and Yasutaka Furukawa*, [ECCV '12]Virtual navigation and exploration of large indoor environments (e.g., museums) have been so far limited to either blueprint-style 2D maps that lack photo-realistic views of scenes, or ground-level image-to-image transitions, which are immersive but ill-suited for navigation. This paper presents a novel vision-based 3D reconstruction and visualization system to automatically produce clean and well-regularized texture-mapped 3D models for large indoor scenes, from ground-level photographs and 3D laser points. For the first time, we enable users to easily browse a large scale indoor environment from a bird's-eye view, locate specific room interiors, fly into a place of interest, view immersive ground-level panoramas, and zoom out again, all with seamless 3D transitions.The intervalgram: An audio feature for large-scale melody recognitionThomas C. Walters*, David Ross*, Richard F. Lyon*, [CMMR'12] Intervalgrams are small images that summarize the structure of short segments of music by looking at the musical intervals between the notes present in the music. We use them for finding cover songs - different pieces of music that share the same underlying composition. Wedo this by comparing 'heatmaps' which look at the similarity between intervalgrams from different pieces of music over time. If we see a strong diagonal line in the heatmap, it's good evidence that the songs are musically similar.General and Nested Wiberg MinimizationDennis Strelow*, [CVPR'12]Eriksson and van den Hengel’s CVPR 2010 paper showed that Wiberg’s least squares matrix factorization, which effectively eliminates one matrix from the factorization problem, could be applied to the harder case of L1 factorization. Our paper generalizes their approach beyond factorization to general nonlinear problems in two sets of variables, like perspective structure-from-motion. We also show that with our generalized method, one Wiberg minimization can also be nested inside another, effectively eliminating two of three sets of unknowns, and we demonstrated this idea using projective struture-from-motionCalibration-Free Rolling Shutter RemovalMatthias Grundmann*, Vivek Kwatra*, Daniel Castro, Irfan Essa*, International Conference on Computational Photography '12. Best paper.Mobile phones and current generation DSLR’s, contain an electronic rolling shutter, capturing each frame one row of pixelsat a time. Consequently, if the camera moves during capture, it will cause image distortions ranging from shear to wobbly distortions. We propose a calibration-free solution based on a novel parametric mixture model to correct these rolling shutter distortions in videos that enables real-time rolling shutter rectification as part of YouTube’s video stabilizer.Natural Language ProcessingVine Pruning for Efficient Multi-Pass Dependency ParsingAlexander Rush, Slav Petrov*, The 2012 Conference of the North American Chapter of the Association for Computational Linguistics: Human Language T echnologies (NAACL '12), Best Paper Award.Being able to accurately analyze the grammatical structure of sentences is crucial for language understanding applications such as machine translation or question answering. In this paper we present a method that is up to 200 times faster than existing methods and enables the grammatical analysis of text in large-scale applications. The key idea is to perform the analysis in multiple coarse-to-fine passes, resolving easy ambiguities first and tackling the harder ones later on.Cross-lingual Word Clusters for Direct Transfer of Linguistic StructureOscar Tackstrom, Ryan McDonald*, Jakob Uszkoreit*, North American Chapter of the Association for Computational Linguistics: Human Language T echnologies (NAACL '12), Best Student Paper Award.This paper studies how to build meaningful cross-lingualword clusters, i.e., clusters containing lexical items from two languages that are coherent along some abstract dimension. This is done by coupling distributional statistics learned from huge amounts of language specific data coupled with constraints generated from parallel corpora. The resulting clusters are used to improve the accuracy of multi-lingual syntactic parsing for languages without any training resources.NetworksHow to Split a FlowTzvika Hartman*, Avinatan Hassidim*, Haim Kaplan*, Danny Raz*, Michal Segalov*, [INFOCOM '12]Decomposing a ?ow into a small number of paths is a very important task arises in various network optimization mechanisms. In this paper we develop an an approximation algorithm for this problem that has both provable worst case performance grantees as well as good practical behavior.Deadline-Aware Datacenter TCP (D2TCP)Balajee Vamanan, Jahangir Hasan*, T. N. Vijaykumar, [SIGCOMM '12]Some of our most important products like search and ads operate under soft-real-time constraints. They are architected and fine-tuned to return results to users within a few hundred milliseconds. Deadline-Aware Datacenter TCP is a research effort into making the datacenter networks deadline aware, thus improving the performance of such key applications.Trickle: Rate Limiting YouTube Video StreamingMonia Ghobadi, Yuchung Cheng*, Ankur Jain*, Matt Mathis*[USENIX '12]Trickle is a server-side mechanism to stream YouTube video smoothly to reduce burst and buffer-bloat. It paces the video stream by placing an upper bound on TCP’s congestion window based on the streaming rate and the round-trip time. In initial evaluation Trickle reduces the TCP loss rate by up to 43% and the RTT by up to 28%. Given the promising results we are deploying Trickle to all YouTube servers.Social SystemsLook Who I Found: Understanding the Effects of Sharing Curated Friend GroupsLujun Fang*, Alex Fabrikant*, Kristen LeFevre*, [Web Science '12]. Best Student Paper award.In this paper, we studied the impact of the Google+ circle-sharing feature, which allows individual users to share (publicly and privately) pre-curated groups of friends and contacts. We specifically investigated the impact on the growth and structure of the Google+ social network. In the course of the analysis, we identified two natural categories of shared circles ("communities" and "celebrities"). We also observed that the circle-sharing feature is associated with the accelerated densification of community-type circles.Software EngineeringAddressSanitizer: A Fast Address Sanity CheckerKonstantin Serebryany*, Derek Bruening*, Alexander Potapenko*, Dmitry Vyukov*, [USENIX ATC '12].The paper “AddressSanitizer: A Fast Address Sanity Checker”describes a dynamic tool that finds memory corruption bugs in C or C++ programs with only a 2x slowdown. The major feature of AddressSanitizer is simplicity -- this is why the tool is very fast.SpeechJapanese and Korean Voice SearchMike Schuster*, Kaisuke Nakajima*, IEEE International Conference on Acoustics, Speech, and Signal Processing [ICASSP'12]."Japanese and Korean voice search" explains in detail how the Android voice search systems for these difficult languages were developed. We describe how to segment statistically to be able to handle infinite vocabularies without out-of-vocabulary words, how to handle the lack of spaces between words for language modeling and dictionary generation, and how to deal best with multiple ambiguities during evaluation scoring of reference transcriptions against hypotheses. The combination of techniques presented led to high quality speech recognition systems--as of 6/2013 Japanese and Korean are #2 and #3 in terms of traffic after the US.Google's Cross-Dialect Arabic Voice SearchFadi Biadsy*, Pedro J. Moreno*, Martin Jansche*, IEEE International Conference on Acoustics, Speech, and Signal Processing [ICASSP 2012].This paper describes Google’s automatic speech recognition systems for recognizing several Arabic dialects spoken in the Middle East, with the potential to reach more than 125 million users. We suggest solutions for challenges specific to Arabic, such as the diacritization problem, where short vowels arenot written in Arabic text. We conduct experiments to identify the optimal manner in which acoustic data should be clustered among dialects.Deep Neural Networks for Acoustic Modeling in Speech RecognitionGeoffrey Hinton*, Li Deng, Dong Yu, George Dahl, Abdel-rahman Mohamed, Navdeep Jaitly, Andrew W. Senior*, Vincent Vanhoucke*, Patrick Nguyen, Tara Sainath, Brian Kingsbury, Signal Processing Magazine (2012)"Survey paper on the DNN breakthrough in automatic speech recognition accuracy.StatisticsEmpowering Online Advertisements by Empowering Viewers with the Right to ChooseMax Pashkevich*, Sundar Dorai-Raj*, Melanie Kellar*, Dan Zigmond*, Journal of Advertising Research, vol. 52 (2012).YouTube’s TrueView in-stream video advertising format (a form of skippable in-stream ads) can improve the online video viewing experience for users without sacrificing advertising value for advertisers or content owners.Structured DataEfficient Spatial Sampling of Large Geographical TablesAnish Das Sarma*, Hongrae Lee*, Hector Gonzalez*, Jayant Madhavan*, Alon Halevy*, [SIGMOD '12].This paper presents fundamental results for the "thinningproblem": determining appropriate samples of data to be shown on specific geographical regions and zoom levels. This problem is widely applicable for a number of cloud-based geographic visualization systems such as Google Maps, Fusion Tables, and the developed algorithms are part of the Fusion Tables backend. The SIGMOD 2012 paper was selected among the best papers of the conference, and invited to a special best-papers issue of TODS.SystemsSpanner: Google's Globally-Distributed DatabaseJames C. Corbett*, Jeffrey Dean*, Michael Epstein*, Andrew Fikes*, Christopher Frost*, JJ Furman*, Sanjay Ghemawat*, Andrey Gubarev*, Christopher Heiser*, Peter Hochschild*, Wilson Hsieh*, Sebastian Kanthak*, Eugene Kogan*, Hongyi Li*, Alexander Lloyd*, Sergey Melnik*, David Mwaura*, David Nagle*, Sean Quinlan*, Rajesh Rao*, Lindsay Rolig*, Dale Woodford*, Yasushi Saito*, Christopher Taylor*, Michal Szymaniak*, Ruth Wang*, [OSDI '12]This paper shows how a new time API and its implementation can provide the abstraction of tightly synchronized clocks, even on a global scale. We describe how we used this technology to build a globally-distributed database that supports a variety of powerful features: non-blocking reads in the past, lock-free snapshot transactions, and atomic schema changes.标签: google论文好文要顶关注我收藏该文孤独剑客zzy关注 - 68粉丝 - 11+加关注(请您对文章做出评价)上一篇：[转]运动检测（前景检测）之（二）混合高斯模型GMM 下一篇：【装】802.11封装成帧。

2010-CASTEP文章汇总

1.Alvin L.-S. Chua, Nicole A. Benedek, Lin Chen, Mike W. Finnis and Adrian P.Sutton,A genetic algorithm for predicting the structures of interfaces in multicomponentsystems,Nature Materials9 (2010) 418–422 ( abstract )2.Zhiguo Yi et al.,An orthophosphate semiconductor with photooxidation properties undervisible-light irradiation,Nature Materials9 (2010) 559–564 ( abstract )3.Chris J. Pickard and R. J. Needs,Aluminium at terapascal pressures,Nature Materials9 (2010) 624–627 ( abstract )4.Florian von Wrochem et al.,Efficient electronic coupling and improved stability with dithiocarbamate-based molecular junctions,Nature Nanotechnology5 (2010) 618–624 ( abstract )5.Wansheng Xiao, Dayong Tan, Xiaolin Xiong, Jing Liu, and Jian Xu,Large volume collapse observed in the phase transition in cubic PbCrO3perovskite,PNAS107 (2010) 14026–14029 ( abstract )6.G. Mercurio et al.,Structure and Energetics of Azobenzene on Ag(111): BenchmarkingSemiempirical Dispersion Correction Approaches,Physical Review Letters104 (2010) 036102 ( abstract )7.Xin-Zheng Li, Matthew I. J. Probert, Ali Alavi, and Angelos Michaelides,Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces, Physical Review Letters104 (2010) 066102 ( abstract )8.Albert P. Bartok, Mike C. Payne, Risi Kondor, Gabor Csanyi,Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics,without the Electrons,Physical Review Letters104 (2010) 136403 ( abstract )9.Adem Tekin, Riccarda Caputo, and Andreas Zuttel,First-Principles Determination of the Ground-State Structure of LiBH4 ,Physical Review Letters104 (2010) 215501 ( abstract )10.Alexandra Friedrich et al.,Novel Rhenium Nitrides,Physical Review Letters105 (2010) 085504 ( abstract )11.M. K. Bradley et al.,Methoxy Species on Cu(110): Understanding the Local Structure of a KeyCatalytic Reaction Intermediate,Physical Review Letters105 (2010) 086101 ( abstract )12.G. Otero et al.,Ordered Vacancy Network Induced by the Growth of Epitaxial Graphene on Pt(111),Physical Review Letters105 (2010) 216102 ( abstract )13.D. Liu, S. Clark, and J. Robertson,Oxygen vacancy levels and electron transport in Al2O3,Applied Physics Letters96 (2010) 032905 ( abstract )14.Zhenkui Zhang, Ying Dai, Baibiao Huang, and Myung-Hwan Whangbo,Quantum confinement effect on the vacancy-induced spin polarization in carbon, silicon, and germanium nanoparticles: Density functional analysis,Applied Physics Letters96 (2010) 062505 ( abstract )15.Haowei Zhang et al.,Ionic doping effect in ZrO2 resistive switching memory,Applied Physics Letters96 (2010) 123502 ( abstract )16.Fu-Yang Tian, Yuan-Xu Wang, V. C. Lo, and Jiang Sheng,An ab initio investigation of boron nanotube in ringlike cluster form,Applied Physics Letters96 (2010) 131901 ( abstract )17.X. Wu et al.,Electrode material dependent breakdown and recovery in advanced high-kstacks,Applied Physics Letters96 (2010) 202903 ( abstract )18.C. Eames, M. I. J. Probert, and S. P. Tear,The structure and growth direction of rare earth silicide nanowires on Si(100), Applied Physics Letters96 (2010) 241903 ( abstract )19.Yi Sun et al.,Evidence for surface states in a single 3 nm diameter Co3O4 nanowire,Applied Physics Letters96 (2010) 262106 ( abstract )20.Jiangang He, Kechen Wu, Rongjian Sa, Qiaohong Li, and Yongqin Wei,Modulating the electronic structures and optical absorption spectra of BeOnanotubes by uniaxial strain,Applied Physics Letters97 (2010) 051901 ( abstract )21.Qi-Jun Liu et al.,Density functional theory study of 3R- and 2H-CuAlO2 under pressure,Applied Physics Letters97 (2010) 141917 ( abstract )22.R. E. Simpson et al.,Non-melting super-resolution near-field apertures in Sb-Te alloys,Applied Physics Letters97 (2010) 161906 ( abstract )23.Manny Gonzales, Jack Chessa, and C. V. Ramana,An ab initio study of the elastic behavior of single crystal group (IV) diborides at elevated temperatures,Applied Physics Letters97 (2010) 211908 ( abstract )24.Z. T. Chen, L. Wang, X. L. Yang, C. D. Wang, and G. Y. Zhang,Mechanism of ultrahigh Mn concentration in epitaxially grown wurtziteGa1-x Mn x N,Applied Physics Letters97 (2010) 222108 ( abstract )25.J. G. Guo et al.,The itinerant state of carriers in pnictide NaCu2P2: Role of distortion in CuP4 tetrahedra,Europhysics Letters92 (2010) 57002 ( abstract )26.Minoru Osada et al.,Robust High-k Response in Molecularly Thin Perovskite Nanosheets,ACS Nano4 (2010) 5225–5232 ( abstract )27.Michael Moseler, Felipe Cervantes-Sodi, Stephan Hofmann, Gabor Csanyi, andAndrea C. FerrariDynamic Catalyst Restructuring during Carbon Nanotube Growth,ACS Nano4 (2010) 7587–7595 ( abstract )28.C. Rohr et al.,Molecular Jigsaw: Pattern Diversity Encoded by Elementary GeometricalFeatures,Nano Letters10 (2010) 833–837 ( abstract )29.J. Wang, S. J. Xiong, X. L. Wu, T. H. Li, and Paul K. Chu,Glycerol-Bonded 3C-SiC Nanocrystal Solid Films Exhibiting Broad and Stable Violet to Blue-Green Emission,Nano Letters10 (2010) 1466–1471 ( abstract )30.Jaeil Bai, Hideki Tanaka and Xiao Cheng Zeng,Graphene-like bilayer hexagonal silicon polymorph,Nano Research3 (2010) 694–700 ( abstract )31.Guoliang Chai, Chensheng Lin, Minyi Zhang, Jinyun Wang and Wendan Cheng,First-principles study of CN carbon nitride nanotubes,Nanotechnology21 (2010) 195702 ( abstract )32.Zenan Qi,A molecular simulation analysis of producing monatomic carbon chains bystretching ultranarrow graphene nanoribbons,Nanotechnology21 (2010) 265702 ( abstract )33.Faxian Xiu et al.,Voltage-controlled ferromagnetic order in MnGe quantum dots,Nanotechnology21 (2010) 375606 ( abstract )34.Xi Zhang, Jer-lai Kuo, Mingxia Gu, Ping Bai and Chang Q. Sun,Graphene nanoribbon band-gap expansion: Broken-bond-induced edge strain and quantum entrapment,Nanoscale2 (2010) 2160–2163 ( abstract )35.Matete G. Mashapa, Suprakas Sinha Ray,Effect of Oxygen Doping on Electrical Properties of Small Radius (2, 1)Single-Walled Carbon Nanotubes,Journal of Nanoscience and Nanotechnology10 (2010) 4234–4239 ( abstract ) 36.Fang-Ying Zhang, Z. Zeng, J. Q. You,,The Electronic and Optical Properties of Al2O3, MO, and MAl2O4 (M = Zn, Mg), Journal of Nanoscience and Nanotechnology10 (2010) 5475–5478 ( abstract ) 37.Guosheng Shao et al.,Molecular Design of TiO2 for Gigantic Red Shift via Sublattice Substitution,Journal of Nanoscience and Nanotechnology10 (2010) 7092–7096 ( abstract ) 38.Yong-Hui Zhang et al.,Effects of Stone-Wales Defect on the Interactions Between NH3, NO2 andGraphene,Journal of Nanoscience and Nanotechnology10 (2010) 7347–7350 ( abstract ) 39.Hongzhi Luo et al.,The structural and magnetic properties of Mn2-x Fe x NiGa Heusler alloys,Journal of Applied Physics107 (2010) 013905 ( abstract )40.De-ming Chen et al.,W-doped anatase TiO2 transparent conductive oxide films: Theory andexperiment,Journal of Applied Physics107 (2010) 063707 ( abstract )41.A. Chroneos,Dopant-vacancy cluster formation in germanium,Journal of Applied Physics107 (2010) 076101 ( abstract )42.Yanlu Li et al.,Structural, electronic, and optical properties of α, β, and γ-TeO2,Journal of Applied Physics107 (2010) 093506 ( abstract )43.A. Chroneos and C. A. Londos,Interaction of A-centers with isovalent impurities in silicon,Journal of Applied Physics107 (2010) 093518 ( abstract )44.Shao-Feng Ding et al.,Cu adhesion on tantalum and ruthenium surface: Density functional theory study, Journal of Applied Physics107 (2010) 103534 ( abstract )45.J. N. Yun, Z. Y. Zhang, J. F. Yan, and W. Zhao,First-principles study of structural stability and electronic structure of La-doped Sr1.9375La0.0625TiO3.968 75,Journal of Applied Physics107 (2010) 103711 ( abstract )46.N. Li, K. L. Yao, G. Y. Gao, L. Zhu, and Y. Y. Wu,Surface properties of the (001) surface of cubic BaMnO3: A density functional theory study,Journal of Applied Physics107 (2010) 123704 ( abstract )47.Honglei Wu, Ruisheng Zheng, Wen Liu, Shu Meng, and Junyi Huang,C and Si codoping method for p-type AlN,Journal of Applied Physics108 (2010) 053715 ( abstract )48.Aimin Hao et al.,First-principles investigations on electronic, elastic and optical properties of XC (X = Si, Ge, and Sn) under high pressure,Journal of Applied Physics108 (2010) 063531 ( abstract )49.J. C. Li et al.,Vibrational and thermal properties of small diameter silicon nanowires,Journal of Applied Physics108 (2010) 063702 ( abstract )50.Yuan Zhao, Theresa E. Feltes, John R. Regalbuto, Randall J. Meyer, and RobertF. 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Journal of Management Information SystemsVolume 30 Number 3 Winter 2013 pp. 7-12Special Issue: Information Technology and Organizational Governance: The IT Governance CubeTiwana, Amrit,Konsynski, Benn, and Venkatraman, NABSTRACT:AMRIT TIWANA is a professor of MIS in the Terry College of Business at the University of Georgia. He serves as a senior editor at Information Systems Research and on the boards of Journal of Management Information Systems, Strategic Management Journal, and IEEE Transactions on Engineering Management. He has also served on MIS Quarterly's editorial board. His work on IT governance has appeared in Information Systems Research, Journal of Management Information Systems, Strategic Management Journal, Decision Sciences, ACM Transactions on Software Engineering, California Management Review, and other journals.BENN KONSYNSKI is the George S. Craft Distinguished University Professor of Business Administration in the Goizueta Business School at Emory University. He has held faculty positions at the University of Arizona and Harvard Business School. He is the author of numerous research publications, and served as adviser and board member on public and private corporations.N. VENKATRAMAN is the David J. McGrath Jr. Professor in Management at the School of Management of Boston University. He held faculty positions at MIT Sloan School and London Business School. His research centers on the network perspectives on strategy for the digital age. He has been recognized as one of the top 25 cited researchers in management over the past 25 years by Journal of Management, Strategic Management Journal, and Thompson/ISI. INFORMATION TECHNOLOGY (IT) HAS SPAWNED PREVIOUSLY INFEASIBLE FORMS of organizational governance, and these new logics have simultaneously amplified the need for effective IT governance. For example, contemporary platform ecosystems (e.g., Apple's iOS community and Android's developer network), open source development (e.g., Ubuntu Linux), knowledge creation platforms (e.g., Starbucks' idea-generation wiki and Wikipedia), and massively distributed self-organizing innovation networks (e.g., Innocentive and Kickstarter) were previously unfeasible. These emergent governancearrangements have altered the conventional notions of organizational boundaries and have ushered in network-forms different from those found in traditional industry configurations.How organizations govern their IT activities has similarly evolved into an intricate mosaic of dispersed decision rights spanning organizations, entities, and institutions-often involving a multiplicity of stakeholders. Such IT governance arrangements defy conventional dichotomizations such ascentralization/decentralization or insourcing/outsourcing of IT activities that were historically pervasive in the IT governance literature. A complementary stream of work on IT implementation has contributed major insights into the successful implementation of systems, yet limited attention has been directed to how organizations must govern the use of successfully implemented systems to realize their latent value. The goal of this Special Issue is to expand the scope of the research conversation to encompass IT- enabled governance of new organizing logics, the symbiotic relationship between IT and organizational governance, and to foster new theory development at the interface of IT and organizational governance.The IT Governance Cube as a Conversant for SpottingTheoretical Blind SpotsTHE IT GOVERNANCE CUBE in Figure 1 offers a simple framework for broadening the research conversation. It encompasses three dimensions along which IT governance research can be positioned. The IT Governance Cube is intended as a shared prop-a conversant-in our collective conversation of what we already know as a discipline (the shaded cells in the cube) and fertile directions in which our research conversation can progress (the unshaded cells in the cube). (A study can simultaneously occupy more than one cell in the cube.)1. Who is governed? This dimension represents the scope or expansiveness of governance and roughly corresponds to the unit of analysis. This can be a discrete IT application or project, the firm or the IT function within a firm, or an ecosystem of firms. The ecosystem can either be the increasingly observed ecosystems consisting of large numbers of firms (sometimes numbering in the hundreds of thousands such as in Apple's iOS ecosystem), crowdsourcing and product co-creation networks, and multifirm supply chains and value chains, or dyadic segments of larger networks such as interfirm sourcing arrangements. The existing body of research on IT governance has focused primarily on governance of IT at the firm level and in dyadic interfirm sourcing arrangements. However, less attention has been directed toward governance of individual IT applications and discrete IT services, and miniscule attention to large-scale ecosystems of firms and systems. Organizational arrangements that fall between the artificial cells along this axis also offer promising opportunities for theory development. This includes IT governance in pluralistic organizational arrangements thatsimultaneously exploit the advantages of vertical integration and outsourcing by doing both, or arrangements that keep some innovation activity in-house but shift other parts to complementor markets.2. What is governed? The second dimension pertains to whether what is governed is IT artifacts such as hardware and software, the content of those artifacts (e.g., data and information), or the stakeholders involved in producing and consuming them. The existing body of work focuses largely on the IT artifacts and stakeholders, with their content having received the least attention. As we enter the era of big data and analytics and the strategic assumption of information scarcity gets replaced by information abundance, theory development on this facet becomes increasingly crucial to understanding how firms can accomplish sense making of massive amounts of real-time data.3. How is it governed? The third dimension represents the mechanisms used to govern. These can be the allocation of decision rights, formal and informal control mechanisms, or the use of architecture itself as a mechanism for nonovert control. Three broad types of problems remain understudied along this dimension of the IT Governance Cube. First, prior IT governance research has focused primarily on control mechanisms and to a lesser degree on decision rights, and often at the project level. Largely overlooked is the role of architecture, which itself can be a subtle, nonovert, and less costly form of control. Theory development about the role of IT architecture as a coordination device is especially crucial in massively distributed organizational arrangements where conventional coordination devices such as hierarchical authority do not readily scale and traditional formal and informal control mechanisms can be too costly to implement. Second, the dynamics of control evolution and their oscillation between different modes (e.g., formal and informal) remain understudied. Similarly, configurations of control mechanisms used in massively distributed organizational arrangements such as global expertise networks and product co-creation communities, and their antecedents and consequences, warrant further attention. Third, more nuanced conceptualizations of IT governance as partitioning of different classes of decision rights among multiple stakeholders within and across conventional firm boundaries, and the dynamics of IT governance evolution (e.g., temporal oscillation between extremes of centralization and decentralization) warrant further attention.Figure 1 offers only a starting point for theoretically expanding the IT governance conversation; we caution scholars against elevating it into a theoretical straitjacket.Figure 1. The IT Governance CubeNote: The shaded cells represent our existing disciplinary knowledge of IT governance, the circled numbers represent the contributions of the papers in this special issue, and the remaining cells represents unexplored theoretical territory.Antecedents and Consequences: Theory DevelopmentThrough PermutationFIGURE 2 SUMMARIZES A LEGO-LIKE antecedent-governance-consequence framework for applying the IT Governance Cube as a conversant for future research. We urge scholars to begin in the middle in their theory development efforts, that is, first pick a focal cell in the cube before thinking of antecedents and consequences in their nomological networks. The same antecedents and consequences with a different cell in the middle can result a distinctively different set of theoretical insights.On the left-hand side of Figure 2 are three illustrative, broad categories of antecedents of IT governance. These encompass properties of ITs, properties of the organizations where they are deployed, and properties of their broader environment. We envision two broad sets of research opportunities. First, while these antecedents have been extensively studied in prior IT governance studies, the focus has largely been the cell at the intersection of IT artifacts and firm or project level studies that are shaded in Figure 1. We believe that shifting the focus to other cells can offer entirely new theoretical insights that cumulatively stand on the shoulders of the prior body of work. Second, the alignment and temporal coevolution of properties of IT, organizations, and their environment has received limited attention. The widespread but implicit assertion in the extant literature that IT and organizational properties are distinct drivers of how IT is governed should therefore be replaced by the assertion that they are inseparably intertwined. Future studies that address this niche can offer new theoretical insights into the emergence and the consequences of misfits among properties of IT (e.g., architectural modularity or interface openness), organizational properties, and environmental dynamics.On the right-hand side of Figure 2 are some consequences of IT governance. These have historically encompassed classical outcomes derived from organization theory: efficiency, effectiveness, flexibility, and more recently ambidexterity. While these are entirely appropriate, overattention to them also blinds us to much larger opportunities for moving beyond our reference disciplines and for reciprocating with substantively new theoretical contributions to them. We see three types of opportunities to progress beyond our reference disciplines and create new theory distinctively original to the information systems discipline. These encompass focusing on innovation partitioning, orchestration, or evolutionary dynamics as the focal consequences in our nomological networks about IT governance.First, IT is increasingly the enabler of new organizational forms such as ecosystems and distributed interfirm networks. Its application enables disruptively new forms of innovation partitioning-division of innovationlabor-among individuals, departments, and firms. For example, platformecosystems (e.g., iOS and Android) and open source projects (e.g., Linux) use a modularized software foundation that is instrumental in dividing up innovation work among tens of thousands of autonomous firms. Similarly, IT also enables the repartitioning of decision rights across organizational boundaries in previously unimaginable ways. A promising consequence for incorporating in our nomological networks of IT governance is therefore innovation partitioning and self-organization among collaborating actors along the different levels of the Who dimension in Figure 1. Second, the foundational assertion of a principal-agent relationship is not necessarily true in emerging organizational forms such as platform ecosystems. In such settings, orchestration, coordination, and integration of the work of many autonomous parties supplant received notions of authority and control. (We use the word orchestration to refer to influencing those that one does not control.) Control in such settings can also be bidirectional rather than from a principal to an agent. These fundamental shifts observed in practice offer fertile research opportunities. Third, we must expand the conversation to include dynamic and evolutionary organizational consequences of IT governance. These can encompass organizational survival and mortality, organizational resilience, capacity to morph and evolve, competitive durability,IT-facilitated envelopment of adjacent markets, and mutation of existing firm offerings into new ones.However, the unexplored white boxes in Figure 1 must not be replaced by theoretical black boxes. Particularly close attention is warranted in such permutative theory development to processes and mechanisms that offer causal explanations that will remain necessary to progress beyond the predominantly predictive focus of IT governance studies to a scientifically necessary explanatory role as well.Figure 2. Theory Construction Through PermutationPositioning of the Papers in the Special IssueTHE SPECIAL ISSUE RECEIVED 49 SUBMISSIONS, of which five papers appear here. These papers encompass diverse cells in Figure 1 as shown in the circled numbers. Three papers use qualitative methods, two focus on IT services, and their authors span globally dispersed academic institutions and businesses, mirroring the globe-spanning, method-agonistic strengths of our research community.Winkler and Brown's study occupies the circled Cell 1 in Figure 1. The paper examines the partitioning of decision rights at the application level using data from 207 firms, contributing new theoretical insights into how such governance differs across traditional software applications (which they call "on-premise applications") and those delivered as a service. A noteworthy feature of the study is the conceptualization of IT decisions rights to encompass both IT authority and responsibility. Di Tullio and Staples (Cell 2 in Figure 1) explore the control of 184open source projects to offer nuanced new insights into how they influence coordination and the development climate relative to their influence used inin-house and outsourced software projects in prior research. This paper therefore expands the theoretical conversation to orchestration-like consequences. The next two papers introduce complementary ideas that pertain to the dynamic nature of governance in interfirm settings. The paper by Huber, Fischer, Dibbern, and Hirschheim (Cell 3 in Figure 1) uses case data from four outsourced software projects to develop new theoretical insights into the dynamic and temporally oscillating nature of the complementarity and substitution between contractual governance and relational governance. Cao, Mohan, Ramesh, and Sarkar (Cell 4 in Figure 1) complement Huber et al.'s paper using an in-depth case study to develop a middle-range evolutionary theory to help explain how vacillation between relational and contractual governance allows organizations to achieve greater ambidexterity in outsourced IT services. The paper by Tallon, Ramirez, and Short (Cell 5 in Figure 1) uses data from 30 organizations in 17 industries to theoretically develop the notion of information governance as a complement and extension to the historical focus of prior IT governance studies on IT artifacts such as hardware and software systems. This paper therefore expands the body of IT governance research along the What dimension, emphasizing the governance of what flows through IT artifacts. We believe that this is timely given the rise of big data and analytics-driven decision making in contemporary organizations. The contributions of the many anonymous reviewers were instrumental in shaping the papers in the Special Issue. We are grateful to members of the Guest Editorial Board of the Special Issue, which included Andrew Burton-Jones, Ashley Bush, Samer Faraj, J.J. Hsieh, Jerry Luftman, Arvind Malhotra, Gautam Ray, T. Ravichandran, Mani Subramani, Huseyin Tanriverdi, and Eric van Heck. 管理信息系统杂志31卷1号2014页107－110夏天专题：共同理解对于信息系统的支持布里格斯，罗伯特摘要：罗伯特。

BPhO_AS_ 2012 _MS

Qu. 4 Mirror A is reflected in mirror B and vv. These reflections are themselves reflected in B and A, so that mirrors can be seen every 15o through the whole 360o of a “circle”. These images of the mirrors will each have an image of O between them. So an image is seen every 15o, giving 360/15 = 24 images (including the original object).
and
So E = (E/t1 + E/t2) t
1/t = 1/t1 + 1/t2
௧భ௧మ t = ௧భା௧మ
P2 = E/t2
Number of molecules ionized is 4.0 x 106/34
Distance between molecules is 7 cm x 34 /4.0 x 106 = 5.95 x 10-5 cm = 5.95 x 10-7 m
A student decides to calibrate a thermistor in order to measure variations in the temperature of the room. He connects a small bead sized thermistor across the terminals of a 5 V power supply and in series with a 1 A ammeter. The resistance of the thermistor is 120 Ω at room temperature.

CASTEP startup

A Beginner’s Guide to Materials Studio andDFT Calculations with CastepP.Hasnip(pjh503@)September18,2007Materials Studio collects all of itsﬁles into “Projects”.We’ll start by creating a new project.Now we’ve got a blank project,and we want to deﬁne a simulation cell to perform a Castep calculation on.First we add a“3D Atomistic document”.We’re going to start by simulating an eight atom silicon FCC cell,so rename theﬁle ac-cordingly.First we’ll create the unit cell.The default is space group P1,i.e.no symme-try.Silicon has the diamond structure(space group FD3M).By telling Materials Studio this symmetry it will automatically apply it to the atoms,thus generating atoms at the symmetry points.Now to add the lattice constant–click on the“Lattice”tab near the top of the“Build Crystal”window.Since FD3M is cubic(FCC) Materials Studio knows only a has to be set, and the angles and other lattice constants are greyed-out.Enter“5.4”,and then click on“Build”.Now we’ll add a single silicon atom...Add a silicon atom at the origin,by chang-ing the“element”from its default and click-ing“Add”.By default the co-ordinates are in fractionals,but you can change this on the “Options”tab.Since we’d already told Materials Studio what the symmetry of the crystal was,our single sil-icon atom is replicated at each symmetry site and we now have a shiny new eight-atom sili-con unit cell.You can rotate the view by holding down the left or right mouse button and dragging,or move it by holding down the middle button. Use the mouse wheel,or both the left and right buttons simultaneously,to zoom in and out.By default the atoms are shown as little crosses with lines for bonds,and silicon atoms are coloured brownish orange.You can always change this if you don’t like it.The“bonds”are just guesses made by Materials Studio based on the ele-ment’s typical bond-lengths.We’re now ready to run Castep toﬁnd the groundstate charge density.Click on the Castep icon,which is a set of three wavy lines(to rep-resent plane-waves),and select“Calculation”.Materials Studio oﬀers a high-level interface to Castep,with cut-oﬀenergy,k-point sampling, convergence tolerances etc.all set by the sin-gle setting“Quality”.We’ll look at how to specify these things later,but for now we’ll just do a very quick,rough calculation of the groundstate energy and density of our cell.Make sure the task is“Energy”,and select “Coarse”for quality,and“LDA”for the XC functional.If you want to run your calculations on La-gavulin(or anywhere else you have Castep avail-able)then you’ll want to click“Files”in the Castep window.Simply select“Save Files”to save the cell and paramﬁles.By default these are written to a folder in“My Documents”called“Materi-als Studio Projects”but be warned–cellﬁles are hiddenﬁles,and you won’t be able to see them unless you tell Windows you want to view “Hidden and System Files”for that folder.If you want to run Castep on the PC you’re us-ing,you just need to click“Run”on the Castep window.You should see this window appear:Materials Studio is telling you that your system isn’t actually the primitive unit cell,and it’s oﬀering to convert it to the primitive cell for you.For now choose“No”.Castep runs via a“Gateway”,which might be on your local computer or on a remote ma-chine.This Gateway handles Materials Stu-dio’s requests to run calculations and copies theﬁles to and from the“Castep Server”.Since the Gateway is actually a modiﬁed web server it is sensible to enforce some security measures.If your Gateway is password-protected(recom-mended),you’ll need to enter your Gateway username and password(which are not neces-sarily the same as your Windows ones).When the Castep job is running you will see its job ID and other details appear in the“job ex-plorer”window.You can check its status from here,although our crude silicon calculation isso quick you probably won’t have time now.Castep reports back when it isﬁnished,and Materials Studio copies the results of the cal-culation back.The.castepﬁle is opened au-tomatically so you can see what happened in the calculation.The main text outputﬁle from castep is dis-played in Materials Studio.It starts with a wel-come banner,then a summary of the parame-ters and cell that were used for the calculation.After that,there is a summary of the elec-tronic energy minimisation which shows the it-erations Castep performed trying toﬁnd the groundstate density that was consistent with the Kohn-Sham potential.This is the so-called “self-consistentﬁeld”or“SCF”condition,and each line is tagged with“–SCF”so you can ﬁnd them easily.------------------------------------------------------------------------<--SCF SCF loop Energy Fermi Energy gain Timer<--SCFenergy per atom(sec)<--SCF ------------------------------------------------------------------------<--SCF Initial 2.11973065E+002 4.85767974E+0010.61<--SCF Warning:There are no empty bands for at least one kpoint and spin;this may slow the convergence and/or lead to an inaccurate groundstate.If this warning persists,you should consider increasing nextra_bandsand/or reducing smearing_width in the param file.Recommend using nextra_bands of7to15.1-7.22277610E+002 1.02240172E+001 1.16781334E+0020.88<--SCF 2-8.53739673E+002 6.90687627E+000 1.64327579E+001 1.12<--SCF 3-8.62681938E+002 6.65069587E+000 1.11778315E+000 1.39<--SCF 4-8.62169156E+002 6.69758744E+000-6.40977798E-002 1.72<--SCF 5-8.61880601E+002 6.78641872E+000-3.60693332E-002 2.06<--SCF 6-8.61884687E+002 6.79549194E+000 5.10791707E-004 2.44<--SCF 7-8.61884645E+002 6.79874201E+000-5.25062118E-006 2.75<--SCF 8-8.61884639E+002 6.79822409E+000-8.40318139E-007 2.98<--SCF ------------------------------------------------------------------------<--SCF Final energy,E=-861.8846385210eVFinal free energy(E-TS)=-861.8846385210eV(energies not corrected for finite basis set)NB est.0K energy(E-0.5TS)=-861.8846385210eVWe’ll look at this output in more detail later. For now just note that the energy converges fairly rapidly to about861.88eV,but that the energy is sometimes higher than this and some-times lower.Let’s have a look at the calculated groundstate charge density.The Castep Analysis window lets you look at various properties you might have calculated during the Castep job.Select“Electron den-sity”.Notice there’s a“Save”button which lets you write the density out to a textﬁle so you can analyse it with another program.We don’t need this now,so just click on“Import”.WARNING:amongst the properties listed here are“Band structure”and“Density of states”. If you select one of these from an energy cal-culation,Materials Studio will plot the band structure/DOS,but it takes the eigenvalues and k-points from the SCF calculation,not a proper band structure or DOS calculation.By default an isosurface of the charge density is overlaid on your simulation cell.To change the isosurface Materials Studio is plotting,you need to change the“Display style”. Either use the right mouse button when the cursor is over the simulation cell,or use the drop-down menus:Notice that this is also the place you need to come to if you want to change the atom colour-ing or representation(e.g.from crosses and lines to ball-and-stick).Try changing the value of the isosurface your plotting,to see where the charge density is greatest and least.Hopefully you’ve now got the hang of the basic interface.Go back to your simulation system and open up the Castep window again.This time select the“Electronic”tab.This tab has a little more detail,and actually tells you what cut-oﬀenergy and k-point grid Castep will use for the given settings.Never-theless we usually wantﬁner control than this, so click on“More”.Now at last we have four tabs that let us set some of the convergence parameters directly.•BasisAllows you to set a cut-oﬀenergy,as wellas control theﬁnite basis set correction.•SCFSets the convergence tolerance for the ground-state electronic energy minimisation,as wellas details of the algorithm used.•k-pointsControls the Brillouin zone sampling directly.You can either specify a grid,or a desiredseparation between k-points.•PotentialsAllows you to change the pseudopotentialsused for the elements in your system.In fact if you double-click on your paramﬁle in the project window you can edit it directly, but we’ll restrict ourselves to using the GUI for now.Before we continue,here’s a quick recap of the basic approximations we use when performing practical DFT calculations:•Exchange-correlation(XC)Functional-we don’t know the ex-act density functional,so we have to approximate it.There are two common approximations:–LDA-the Local Density Approximation assumes the XC atany point is the same as that of a homogeneous electrongas with the same density.–PBE-this is a“Generalised Gradient Approximation”(GGA)and includes some of the eﬀects of the gradient of the den-sity.You might think PBE is always better than LDA,but that’s not true,both are approximations.You should try each one before deciding which is appropriate to your research project.•Basis set-the wavefunction is represented by an expansion ina plane-wave basis.In theory the basis set required is inﬁnite,but since the energy converges rapidly with basis set size we can safely truncate the expansion.The size of the basis set is controlled by the cut-oﬀenergy.•Brillouin zone sampling-calculating the energy terms requires us to integrate quantities over the whole of theﬁrst Brillouin zone.In practice we approximate these integrals by sums overa discrete set of k-points.ing the Basis and k-points tabs, investigate how the calculated energy of the simulation cell converges with increased cut-oﬀenergy,and increased k-point sampling density. Why do they show these trends?Exercise2.Create a unit cell for bulk alu-minium.Aluminium is also FCC,with space-group FM-3M and a lattice constant of about 4.05˚A.Investigate convergence of the calcu-lated aluminium energy with respect to cut-oﬀenergy and k-point sampling.Compare the total electronic energy with the total electronic free energy for both silicon and aluminium.Why do they diﬀer for one and not the other?During your calculations you might see a warn-ing like this in the castep output:Warning:There are no empty bands for at least one kpoint and spin;this may slow the convergence and/or lead to an inaccurate groundstate.If this warning persists,you should consider increasing nextra_bandsand/or reducing smearing_width in the param file.Recommend using nextra_bands of7to15.Recall that the electronic energy minimisation algorithms need to include the entire set of occupied states.If the highest state you’ve in-cluded in the calculation is occupied,Castep has no way of knowing whether the next state should also have been occupied,and so rec-ommends you include more bands.Only when the highest state is unoccupied can Castep be sure that all of the occupied bands have been included.You can change the number of“empty”bands included in the Castep calculation from the SCF tab of the Castep Electronic Options win-dow of Materials Studio,or just by editing the paramﬁle directly.Exercise3.Repeat the energy convergence test with respect to k-point sampling for alu-minium,but using a smearing of0.5eV(see the SCF tab;the default is0.1eV).Feel free to use either Materials Studio,or direct editing of the param and cellﬁles.You will probably need to increase the number of empty bands to8or so.Compare the results with the previous aluminium calculations.Why the diﬀerence?Choose a particular k-point sampling density and look at theﬁnal total energy,free energy,and esti-mated zero temperature energy for the0.5eV smearing and compare them to the results with the original smearing.Exercise4.Go back to your silicon calcula-tion,and look at the SCF tab on the CASTEP Electronic Options window.We’re using the “Density Mixing”algorithm,and if you click on“More”you’ll see we’re using a Pulay mix-ing scheme with a charge mixing amplitude of 0.5.Investigate what happens as you vary this initial amplitude from close to0to close to1. The Pulay algorithm takes over after theﬁrst few SCF cycles,and overrides the mixing charge amplitude.This is not true of the Kerker scheme. Use the“More”button and change the mixing scheme to Kerker,and investigate the eﬀects of the mixing charge amplitude again. Exercise5.Have a play with the Castep inter-face and Castep.Why don’t you see whether you can get Castep to fail to converge?Re-member what causes density mixing to be un-stable:metals,degeneracies(band-crossings), multiple spin states,long cells,small smearingwidths etc.The only restriction is computa-tional time,so if you make a large cell try not to have too many atoms in it or Castep won’t ﬁnish in time!If you manage to make Castep fail to con-verge,try toﬁx it by varying the DM param-eters.If that doesn’t work,how does EDFT do?Remember you can always save your cell and paramﬁles and copy them to Lagavulin if your PC isn’t fast enough.You can also try Castep on your favourite sys-tem.Things you mightﬁnd useful:•Materials Studio ships with lots of sample structures,just click“File”then“Import”and have a look,or create your own.•To create a supercell from a unit cell,click on the“Build”menu,then select“Symme-try”and then“Supercell”.•To modify atoms just left-click(or drag-select)to select them,and then you can use the“Modify”menu to change their el-ement.•Materials Studio has a useful surface builder so you can cleave crystals along bizarre planes without too much eﬀort.If you’re stuck for things to do:•Try making a supercell of two aluminium FCC cells,and swapping one of the alu-minium atoms for erbium.Run that,and see what happens.Can you improve it?•Use the task“properties”in the Castep win-dow to calculate the DOS and band struc-tures of silicon and aluminium.Now createa simple molecule surrounded by vacuum,and calculate its band structure and DOS.Do you get what you expect?•Calculate the binding energy of a simple molecule.Run Castep for the molecule, and then again for a single atom of each of the elements in turn.Subtract the en-ergies,and see what you get.How does the result change if you change the cut-oﬀenergy for(a)one calculation;(b)all the calculations?。

实验报告三CASTEP

使用CASTAP LST/QST工具进行过度态搜索一，实验目的1. 学会设置计算的结构2. 学会优化几何结构3. 学会定义原子配对4. 学会使用LST/QST/CG方法计算过度态二，实验原理过渡态：从量子力学对反应过程中的能量变化的研究为依据，认为从反应物到生成物之间形成了势能较高的活化络合物，活化络合物所处的状态叫过渡态。

以上便是Br2和丙烯的加成反应。

三，实验步骤A，设置计算的结构，1新建工程文件，构建Pd (1 1 1)表面，先导入Pd晶体结构。

File | Import。

在structures/metals/pure-metals中选择Pd.msi，按Import。

现在更改此结构的显示方式。

在Pd.xsd中单击右键，选中Display Style。

从Atom标签的显示方式列表中选择Ball and Stick。

关闭对话框2从菜单栏中选择Build | Surfaces | Cleave Surface。

Cleave Surface的对话框如下。

把Cleave plane中的米勒指数从（-1 0 0）改为（1 1 1）。

把Fractional Depth设置为2.0。

按下Cleave按钮。

3选择Surface Mesh标签，设置表面向量U为0.5 -1 0.5，然后按下TAB键。

再设置表面向量V 为0.5 0.5 -1，然后按下TAB键。

关闭对话框。

于是打开了一个包含2D周期性表面的新的3D模型文档。

尽管如此，CASTEP需要一个作为输入的3D周期性体系。

我们可以使用Vacuum Slab工具获得它。

从菜单栏中选择Build | Crystals | Build Vacuum Slab，把Vacuum thickness从10.00改为7.00。

按下Build按钮。

此结构从二唯周期性变成三唯周期性结构，在原子上添加了一层真空。

我们可以移去单胞底部的对称性图形，对称性图形同时也出现在晶胞的上部.4从菜单栏中选择Build | Bonds，在Bonding Scheme标签中勾选上Monitor bonding。

关于针对CASTEP收敛问题的参数调试总结

大家好：我根据自己在计算过程中遇到的收敛性的问题，做了一点关于CASTEP计算参数调试的总结。

当然，这些只是我的个人心得体会，大家如果觉得有什么问题请提出指正，或是如果有自己独到的见解，请跟帖加上来，供大家一起学习提高。

如果计算在Max. cycle全部用完之后仍然不能收敛，要先查看一下.castep文件，如果能量比刚开始计算时有明显下降，而且震动幅度也明显减小，只是还没有降到收敛标准以下，那说明Max. cycle还不够，要增加这个数值。

但多数情况下，我们会发现，能量并没有比刚开始计算时的能量有明显下降，而是围绕着某个平均值在反复地震荡，而且震动幅度也没有减小。

那说明是参数设定的问题，此时就算再怎么增加Max. cycle的数值，计算最终还是不会收敛的。

这个时候，最好是增加energy cutoff的数值，降低K point set的数值，增加smearing width数值（当然，如果通过调试前两个数值就可以使计算收敛的话，就最好不要动这个数值）。

再有，如果计算是使用的density mixing的话，那要将mix_charge_amp，mix_spin_amp的数值降低，将mix_energy_cutoff的数值增加到 energy cutoff 数值的3到4倍，增加mix_history_length的数值。

当然，如果调试上面的参数仍然发现收敛很辛苦的话，就将mixing scheme转成All Band/EDFT,这会解决收敛问题，但是计算时间将会是使用density mixing 计算所用时间的3倍以上。

1. 参数调试过于经验化，如果楼主能结合对程序原理的认识，或许能够把每个参数调节的意义给阐述的更为清晰些；从优化算法，体系特性，物理过程等方面着手来进行分析，或许可以得到更加全面的认识（如果楼主能够结合上述内容对CASTEP收敛进行详细的分析和总结的话，我会考虑接受楼主的文章，并且发表在小木虫计算与模拟研究RCS期刊上）。

CASTEP计算理论总结+实例分析

CASTEP 计算理论总结XBAPRSCASTEP 特点是适合于计算周期性结构，对于非周期性结构一般要将特定的部分作为周期性结构，建立单位晶胞后方可进行计算。

CASTEP 计算步骤可以概括为三步：首先建立周期性的目标物质的晶体；其次对建立的结构进行优化，这包括体系电子能量的最小化和几何结构稳定化。

最后是计算要求的性质，如电子密度分布(Electron density distribution)，能带结构(Band structure)、状态密度分布(Densityof states)、声子能谱(Phonon spectrum)、声子状态密度分布(DOS of phonon)，轨道群分布(Orbitalpopulations)以及光学性质(Optical properties)等。

本文主要将就各个步骤中的计算原理进行阐述，并结合作者对计算实践经验，在文章最后给出了几个计算事例，以备参考。

CASTEP 计算总体上是基于DFT ，但实现运算具体理论有：离子实与价电子之间相互作用采用赝势来表示；超晶胞的周期性边界条件；平面波基组描述体系电子波函数；广泛采用快速fast Fourier transform (FFT) 对体系哈密顿量进行数值化计算；体系电子自恰能量最小化采用迭带计算的方式；采用最普遍使用的交换-相关泛函实现DFT 的计算，泛函含概了精确形式和屏蔽形式。

一， CASTEP 中周期性结构计算优点与MS 中其他计算包不同，非周期性结构在CASTEP 中不能进行计算。

将晶面或非周期性结构置于一个有限长度空间方盒中，按照周期性结构来处理，周期性空间方盒形状没有限制。

之所以采用周期性结构原因在于：依据Bloch 定理，周期性结构中每个电子波函数可以表示为一个波函数与晶体周期部分乘积的形式。

他们可以用以晶体倒易点阵矢量为波矢一系列分离平面波函数来展开。

这样每个电子波函数就是平面波和，但最主要的是可以极大简化Kohn-Sham 方程。

2012_SCE_SOM ECOTECH Rpt

Contents
A Letter from the SCE Chair....................................................................................................... 5 Executive Summary .................................................................................................................... 7 1. Introduction.......................................................................................................................... 9
Annexes Annex 1: SOM Steering Committee on Economic and Technical Cooperation 2012 Work Program ................................................................................................. 31 Terms of Reference of Policy Partnership on Science, Technology and Innovation 33 Terms of Reference of the High Level Policy Dialogue on Agricultural Biotechnology .......................................................................................................... 37

2012职称英语理工类阅读新增部分理解译文

Making Light of Sleep不要太在意睡眠我们每个人的大脑里都有一个像我们床边的闹钟一样的生物钟。

人脑里的生物钟24小时走一圈，这一圈也就是一次完整的昼夜节律，正是这个节律决定了我们吃饭、睡觉和起床的时间。

青春期时，人的生物钟在定时方面会发生变化，生物钟会提前。

这时，青少年会比以前睡得晚，所以当你妈妈告诉你该睡觉时，你的生物钟可能会让你多推迟几小时，并且电脑或电视光线可能会导致你熬夜到更晚。

生物钟的这种变化对青少年说是正常的，但熬夜到太晚会打乱你生物钟与昼夜时间循环之间的平衡，这样就会带来一些问题，例如：早晨很难按时起床。

位于美国罗得州布郎大学睡眠方面的研究员Mary Carskadon说：“当青少年睡眠不足时会打不起精神，这将影响到他们心情、学习和思考问题的状态。

”其实生物钟与闹钟一样，也是可调的，事实上，生物钟每天都在进行着自我调节，其方式就是通过你眼睛接收到光线的变化。

很早之前，科学家就知道了昼夜光线强弱的变化对生物钟调节起到了重要的作用，长久以来，研究者们认为眼睛所接受到的平衡生物钟的光信号同样作用于人类的视觉系统。

但最近几年的研究发现，人类眼睛有两个感光系统，一个是视觉系统，而另一个是感知昼夜的系统。

Graphene's Superstrength 石墨烯的超强力量当今重大科学技术均以“微型”来呈现，新手机和个人电脑每年都在变得更小，这就意味着电子设备要求内部零件更小，工程师们正在寻求制造这些零件的方法，他们逐渐把目光投向了石墨烯——一种由碳元素构成的超薄材料。

这种材料将改变电子设备的未来。

今年的诺贝尔物理学奖颁发给了来自英国曼切斯特大学的Andre Geim和Kostya Novoselov，以表彰他们对石墨烯的发现。

Novoselov说：“石墨烯不仅小，而且它是世界上所能找到的最薄材料。

”他把它称作“神奇材料”。

石墨烯极薄，25 000片石墨烯叠放在一起才与一张普通白纸一样厚。

2012年科普英语竞赛InteractionsinEcosystem资料

2012年科普英语竞赛InteractionsinEcosystem资料Interactions in EcosystemsThere are many factors that can affect an ecosystem: water, sunlight, soil, pollution, and fire are just a few.Water is, in many cases, the main factor that can affect an ecosystem. When an ecosystem is very dry, only a small number of species of plants and animals can survive.A rain forest has so much water that many animals and plants can live there. Drought can cause plants to die. When plants die, consumers that need them for food will also die. Another resource that can affect an ecosystem is sunlight. Some plants, such as cacti, grow where there is little water but a lot of sunlight. Without sunlight, plants cannot produce food and will die. If plants die, consumers that depend on them for food will also die.Air pollution can come from forest fires or volcanoes, but most of it comes from cars and factories. Gasoline, coal, and other fuels can pollute the air as they burn. Burning fuels release compounds of sulfur and nitrogen into the air. These mix with water and fall to Earth as acid rain. Acid rain can harm lakes, forests, and soil. It can also greatly harm many plants and animals. For example, the chemicals in acid rain can harm leaves. As a result, the plant cannot get the carbon dioxide it needs to make food.Pollution from cars, homes, and factories may mix with water in the air to produce smog. Smog is like a gray cloud in the air. It can be harmful to people because it makes air hard to breathe and can damage our lungs.Large fires can also affect an ecosystem. Fires can have natural causes like lightening. However, the majority of fires arecaused by people who are not careful in handling fire. Fires can destroy life on vast stretches of land, especially forests.全文翻译：1. There are many factors that can affect an ecosystem: water, sunlight, soil, pollution, and fire are just a few.有很多因素可以影响生态系统，水，阳光，泥土，污染，火灾只是其中的一小部分。

ENG20120200005_25789921

ABSTRACT
Cadastral maps are an important component of land administration in most countries. In virtually all developed countries, the needs of computerized land and geographic information systems (LIS/GIS) has given urgent impetus to computerizing cadastral maps and creating digital cadastral data bases (DCDB). This process is creating many institutional, legal, technical and administrative problems. This desire to establish DCDBs is being given increased impetus due to a new range of enabling technologies such as satellite position fixing (GPS), improved spatial data collection techniques such as digital theodolites and “soft copy” photogrammetry, as well as a vast range of new information and communications technological tools, thus contributing to the advancement and keeping up with the great countries. This paper presents the problem of cadastral maps. The hitherto existing cadastre, consisting of paper maps and land registers, is now becoming insufficient. Its shortcomings force developments leading to its improvement. One of the ways is the creation of a Land Information System. A digital cadastral map is the main component of this system. The structure and information content of the map is presented, its differences from analogue maps are shown, and the process of map creation is described. A digital cadastral map can be the basis for additional thematic layers, successively converting it into a complex system for management of administrative units. Keywords: Cadastral Map; Geographic Information System (GIS); Land Information System (LIS); Mapping; Surveying

2012四级作文范文

2012四级作文范文On Excessive Packaging1I assume that you are familiar with the phenomenon of “Excessive Packaging”. Taking a look around，we can find examples with ease：a small computer is packed in a thick and heavycarton，clothes are putted in awell-designed plastic bags and moon-cakes are usually placed in delicate boxes.What are the causes of this problem? On the one hand, to earn more economic gains, a considerable number of manufactures usually wrap their products with unnecessary bu t appealing materials aiming at attracting customer’s attention , arousing their curiosity and then stimulating their purchasing desire. On the other hand, quite a few customers believe that the more delicate the package seems，the superior the quality will be, the notion has also encouraged the trend of excessive packaging.To change this situation, I think we should take the following measures. First, laws must be made and implemented to impose restriction on excessive packaging. Moreover, a public education campaign should be launched to arouse customers' consciousness that packaging doesn't equal to quality. Only in this way can we put an end to this trend. (185words)中文译文：我觉得你应该对"商品过度包装"现象也不陌生。

英语作文真题

On Excessive PackagingNowadays the phenomena of excessive packaging of goods are prevailing in our society：clothes swathed in tissue paper，placed in cardboard box and finally wrapped in well－designed plastic bags，imported bottles of grape wine packed in wooden boxes，fruits put in hand－woven baskets，to name but a few．There are several causes of excessive packaging．The first reason is that a large number of companies believe that they can attract customers’attention and stimulate their purchasing desire by over－packaging their goods，thus gaining more profits．On the other hand，quite a number of consumers mistakenly hold that the more delicate the package is，the better the quality will be，thus encouraging excessive packaging．In my point of view，excessive packaging has disastrous consequences，including the loss of precious resources，excessive consumption of water and energy，and unnecessary extraction of scarce land for landfill．To solve the problem，it’s necessary to take the following measures．First，laws and regulations must be made to restrict excessive packaging of companies．In addition，we need to raise consumer’s awareness that excessive packaging doesn’t equal to high quality and advocate packaging recycling译文：．在过度包装如今的现象过度包装的货物是在我们的社会普遍:衣服裹着纸,放在纸板盒,最后包裹在精心设计的塑料袋,进口瓶葡萄酒装在木箱,水果放在手工编织的篮子,不一而足。

2012年终总结

2012年终总结英文回答：Reflecting on the past year, I must admit that it has been a rollercoaster of emotions and experiences. Through triumphs and tribulations, I have emerged stronger and wiser.Professionally, I have taken significant strides. I spearheaded several groundbreaking projects, which not only enhanced my technical skills but also earned me recognition within the industry. Notably, I led the implementation of a new software system, streamlining our operations and reducing costs by 20%. My contributions have been instrumental in propelling the company forward, and I am proud to be part of such a dynamic and innovative team.On a personal level, I have also experienced tremendous growth. I have forged meaningful relationships, both professionally and socially. I have traveled to new andexotic destinations, immersing myself in different cultures and expanding my horizons. These experiences have not only broadened my perspective but have also instilled in me a deep appreciation for the diversity of human experience.As I look ahead to the coming year, I am filled with both anticipation and a sense of purpose. I am eager to continue developing my skills, taking on new challenges, and making meaningful contributions to my community. I believe that the future holds infinite possibilities, and I am determined to embrace them with unwavering optimism and a commitment to excellence.中文回答：回首过去的一年，我必须承认，这是一趟充满情绪和经历的过山车之旅。

22322730_ETERNAL_EXTINCTION

F eaturesNature is declining globally at rates unprecedented in human history, and the rate phenomenon. There is no return from extinction, and loss of a species is an eternal disappearance of one tile in the mosaic of life. It’s a loss for all life on Earth.A species is declared extinct with certainty only after decades without a sighting. Period: DevonianProbable cause: Drastic drop in oxygen levelsnative to Saint Helena Island in the South Atlantic Ocean. Hibiscadelphus woodii (Wood’s hau kuahiwi)This shrub with bright yellow flowers used to grow on the Hawaiian island of Kaua’i. Goats, pigs and invasive plants caused its extinction in the wild. The IUCN declared the plant extinct in 2016.Bramble Cay melomys Last seen in 2009 with Brazillian Alagoas Foliage-gleanerThis bird lived in the forests of northeastern Brazil before deforestation decimated much of their habitat. The last time anyone saw it was in 2011. They were officially declared extinct in 2018.Eastern CougarThis feline was last seen roaming all the U.S states east of the Mississippi in 1938. It is highly unlikely that they could remain undetected for eight decades. On this basis, they were officially declared extinct in 2018.Catarina pupfishThis Mexican freshwater fish was destroyed by groundwater extraction. The fish was last seen in the wild in 1994, and the last captive population died out in 2012.Native to Eucador’s Pinta extinction by the mid-1900s died in Period: PermianProbable cause: Asteroid impact, intensive volcanic activityPeriod: TriassicProbable cause: Still debated, either massive volcanic eruptions or asteroids375 -360252200million years agomillion years agomillion years agomillion years agoPeriod: OrdovicianProbable cause: Intense ice ageBaiji White Dolphin The Baiji White Dolphin was only found in the Yangtze River in China.After inhabiting the Yangtze for 20 million years, their numbers have declined drastically since the 1950s. In 2007 the dolphin was declared “functionally extinct.”3470%-80%75%95%species extinctionGlobal rate of species extinctionGlobal rate of species extinctionWhether we are now experiencing the 6th mass extinction has Bali tigerThe Bali tiger was found only on the island of Bali in Indonesia. The last known Bali tiger was habitation combined with hunting pushed it to extinction.West African Black Rhinoceros The West African Black Rhinoceros was found in several countries in southeastern Africa. The last West African Black Rhino was seen in Cameroon in 2006. It was declared officially extinct in 2011.extinction was attributed to poaching and competition from other mammals.Period: CretaceousProbable cause: Asteroids66million years ago575%。

Cryst Grow Des 2012,12,2948-2954

Materials and Characterization Techniques. All commercial chemicals were used as received without further puriﬁcation. H4TBSOC was purchased from TCI (ShangHai) Development Co., Ltd. The elemental analyses were performed on a Varlo ELIII Received: February 5, 2012 Revised: April 25, 2012 Published: May 1, 2012
Cai-Ming Liu,* De-Qing Zhang, Xiang Hao, and Dao-Ben Zhu
Beijing National Laboratory for Molecular Sciences, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
S Supporting Information *
ABSTRACT: Two new sandwich calix[4]arene-supported cluster complexes, [Ln4(OH)4(TBSOC)2(H2O)4(CH3OH)4]·4H2O (H4TBSOC = p-tert-butylsulfonylcalix[4]arene; Ln = Dy, 1; Ln = Ho, 2), have been prepared and characterized. An X-ray crystallographic study reveals that both complexes contain a holistically disordered [Ln4(OH)4]8+ cubane cluster core, which is sandwiched between two antiparallel calixarene macrocycles. Magnetic investigations indicate that complex 1 displays slow magnetization relaxation typical for singlemolecule magnets in the absence of a static applied dc ﬁeld, with the ΔE/kB parameter of 22.9 K, the largest value for the calixarene-supported pure 4f single-molecule magnets so far, whereas complex 2 does not show any relaxation of the magnetization above 2 K.

castep最全的资料clark3

XC Functionals
Stewart Clark - University of Durham
2
DFT and exchange-correlation
• Basically comes from our attempt to map 1 Nbody QM problem onto N 1-body QM problems • Attempt to extract single-electron properties from interacting N-electron system • These are quasi-particles
XC Functionals Stewart Clark - University of Durham 4
Alternative XC definition
• Exchange energy is defined as 1 E X = " $$ # i ( r1 )# j ( r2 ) # i ( r2 )# j ( r1 ) dr1dr2 r12 • Hartree-Fock energy is E HF = KE HF + EE HF + EN HF + E X
XC Functionals Stewart Clark - University of Durham 11
Some GGA’s
• PW91: J. P. Perdew and Y. Wang, “Accurate and simple analytic representation of the electron-gas correlation energy”, Phys. Rev. B 45 13244 (1992). • PBE: J. P. Perdew, K. Burke and M Ernzerhof, “Generalised gradient approximation made simple”, Phys. Rev. Lett. 77 3865 (1996). • RPBE: B. Hammer, L. B. Hansen and J. K. Norskov, “Improved adsorption energies within DFT using revised PBE functionals”, Phys. Rev. B 59 7413 (1999). • WC: Z. Wu and R. E. Cohen, “More accurate gradient approximation for solids”, Phys. Rev. B 73, 235116 (2006)

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