2009全国功能材料量子设计和量子物理研究生培训-1PPT课件
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Nanoscopic simulations of growth and formation of thin films and nanostructures and self-assembly/ self-organization of quantum wires and quantum dots
2021/3/9
(From F. F. Abraham)
授课：XXX
4
Mission
To explore the various materials properties by computational modeling and simulation
Physical model +
algorithm
Nanoimaging: First-principles simulation of AFM and STM imaging
Nanocatalysis: 2021/3N/9anocluster enginee授r课in：gXXoXf catalytic surfaces 7
Computational Software
2021/3/9
授课：XXX
1
Outline
Overview of Computational Materials Science
First-principles (ab initio) Method
basic concepts and approximations parallel implementation edge dislocation in Si
materials properties
2021/3/9
授课：XXX
5
Objective
Not only to elucidate existing experimental results but also to predict new materials and novel materials properties to be explored by experiments
Molecular Dynamics Simulation
carbon nanotubes
Mesoscopic Simulation
self-assembly/self-organization of quantum dots quantum wires
2021/3/9
授课：XXX
2
Experiment---Theory---Computation
Ex百度文库eriment
Theory
Newtonian mechanics Statistical mechanics Quantum mechanics
Computation
nanoscopic Atomistic Electronic
2021/3/9
授课：XXX
3
Advance of Computer Power
Analytical theory and continuum model of nanostructures and nanomechanics
2021/3/9
授课：XXX
8
Computational Hardware
(in-house Beowulf clusters)
Simple-Construction---Cost-effective---Expandable
I/O
Router
2021/3/9
授课：XXX
9
VISCO Computational Interface
(Visual Interactive Scientific computing)
Web-Based
computing
VISCO
visualization
2021/3/9
interface
Research/Education Applications:
E TC
2021/3/9
授课：XXX
6
Current & Near-Future Research Topics
Nanofabrication: Self-assembly and self-organization of Nanostructures (quantum dots and quantum wires)
Nanomechanics/nanomechanical architecture: Mechanical properties of nanoscale thin films and of carbon nanotubes
Nanoelectronics: Computational designing of nanoscale thin-film and CNT devices (sensors, switches,…)
(theory/modeling/simulation packages)
First-principles and empirical electronic and atomic simulations of structural, dynamic, mechanical, electronic, transport and magnetic properties of nanomaterials and nanodevices
授课：XXX
10
Simulation at Different Length Scales
Provide a web-based visual and interactive platform for computation
Provide a computational server for a broad range of users,(experts or non-experts)
Go science, engineering, and beyond
Materials Modeling and Simulation
from the atomic to the mesoscopic scales
Feng Liu Department of Materials Science and Engineering
University of Utah, Salt Lake City, UT
2021/3/9
(From F. F. Abraham)
授课：XXX
4
Mission
To explore the various materials properties by computational modeling and simulation
Physical model +
algorithm
Nanoimaging: First-principles simulation of AFM and STM imaging
Nanocatalysis: 2021/3N/9anocluster enginee授r课in：gXXoXf catalytic surfaces 7
Computational Software
2021/3/9
授课：XXX
1
Outline
Overview of Computational Materials Science
First-principles (ab initio) Method
basic concepts and approximations parallel implementation edge dislocation in Si
materials properties
2021/3/9
授课：XXX
5
Objective
Not only to elucidate existing experimental results but also to predict new materials and novel materials properties to be explored by experiments
Molecular Dynamics Simulation
carbon nanotubes
Mesoscopic Simulation
self-assembly/self-organization of quantum dots quantum wires
2021/3/9
授课：XXX
2
Experiment---Theory---Computation
Ex百度文库eriment
Theory
Newtonian mechanics Statistical mechanics Quantum mechanics
Computation
nanoscopic Atomistic Electronic
2021/3/9
授课：XXX
3
Advance of Computer Power
Analytical theory and continuum model of nanostructures and nanomechanics
2021/3/9
授课：XXX
8
Computational Hardware
(in-house Beowulf clusters)
Simple-Construction---Cost-effective---Expandable
I/O
Router
2021/3/9
授课：XXX
9
VISCO Computational Interface
(Visual Interactive Scientific computing)
Web-Based
computing
VISCO
visualization
2021/3/9
interface
Research/Education Applications:
E TC
2021/3/9
授课：XXX
6
Current & Near-Future Research Topics
Nanofabrication: Self-assembly and self-organization of Nanostructures (quantum dots and quantum wires)
Nanomechanics/nanomechanical architecture: Mechanical properties of nanoscale thin films and of carbon nanotubes
Nanoelectronics: Computational designing of nanoscale thin-film and CNT devices (sensors, switches,…)
(theory/modeling/simulation packages)
First-principles and empirical electronic and atomic simulations of structural, dynamic, mechanical, electronic, transport and magnetic properties of nanomaterials and nanodevices
授课：XXX
10
Simulation at Different Length Scales
Provide a web-based visual and interactive platform for computation
Provide a computational server for a broad range of users,(experts or non-experts)
Go science, engineering, and beyond
Materials Modeling and Simulation
from the atomic to the mesoscopic scales
Feng Liu Department of Materials Science and Engineering
University of Utah, Salt Lake City, UT