Summer School on Computational Materials Science
University of Illinois, Urbana-Champaign


Introduction to Computer Simulation of Atomic-Scale Systems

David Ceperley - - University of Illinois, Urbana-Champaign, Physics Department, Computational Science and Engineering Program and NCSA

Outline of Lecture

  1. Introduction
    1. Statistical mechanics
    2. Simulation methods
    3. Ergodicity
    4. Statistical errors
  2. Molecular Dynamics
    1. Integrators
    2. Boundary conditions
    3. Long range potentials
    4. Thermostats
    5. Order parameters
    6. Static and dynamic properties
  3. Monte Carlo Methods
    1. Simple Monte Carlo
    2. Markov chains
    3. Transition rules
    4. Brownian Monte Carlo

Background Article

"Microscopic simulations in physics", D.M. Ceperley, Rev. Mod. Phys. 71 S438 (1999).


Lecture 1

Introduction: Statistical Mechanics, Molecular Dynamics: integrators, ergodicity, statistical errors.
  Lecture Notes
  Powerpoint presentation - www - download (989 KB PPT)

Lecture 2

Boundary conditions in space and time. Long range potentials and neighbor tables, single body and two body correlation functions, order parameters, dynamic properties.
  Lecture Notes

Lecture 3

Monte Carlo Methods: MC vs MD, Markov Chain MC, transition rules.
  Lecture Notes

Lab Exercises

  Molecular Dynamics Lab Exercises


Last Updated July 19, 2001
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