Introduction to Computer Simulation of Atomic-Scale
Systems
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David
Ceperley - ceperley@uiuc.edu
- University of Illinois, Urbana-Champaign, Physics Department, Computational
Science and Engineering Program and NCSA |
Outline of Lecture
- Introduction
- Statistical mechanics
- Simulation methods
- Ergodicity
- Statistical errors
- Molecular Dynamics
- Integrators
- Boundary conditions
- Long range potentials
- Thermostats
- Order parameters
- Static and dynamic properties
- Monte Carlo Methods
- Simple Monte Carlo
- Markov chains
- Transition rules
- Brownian Monte Carlo
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Background Article
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"Microscopic
simulations in physics", D.M. Ceperley, Rev. Mod. Phys.
71 S438 (1999).
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Lecture 1
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Introduction:
Statistical Mechanics, Molecular Dynamics: integrators, ergodicity,
statistical errors. |
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Lecture
Notes |
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Powerpoint presentation - www
- download (989 KB PPT) |
Lecture 2
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Boundary conditions in space and time.
Long range potentials and neighbor tables, single body and two body
correlation functions, order parameters, dynamic properties. |
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Lecture
Notes |
Lecture 3
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Monte Carlo Methods: MC vs MD, Markov
Chain MC, transition rules. |
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Lecture
Notes |
Lab Exercises
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Molecular
Dynamics Lab Exercises |
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