Atomic-Scale Simulation MSE485/Phys466/CSE485

REQUIRED TEXT:

Understanding Molecular Simulation, D. Frenkel and B. Smit, 2^nd edition.
Ordered at the Illini Union Bookstore. You can access the source mentioned at HERE .

SUPPLEMENTARY TEXT:
Computer Simulation of Liquids,   M.P. Allen and D.J. Tildesley (Oxford Univ. Press)
1997 (Reprinted).
General introduction to classical molecular dynamics and monte carlo as applied to liquids.
You can access the fortran source mentioned in Appendix F HERE .

OBJECTIVE: To learn and apply some of the fundamental techniques used in classical simulations in order to help understand and predict properties of microscopic systems in materials science, physics, chemistry, and biology. Important areas of emphasis will be connections between the simulation results and real properties of materials (structural or thermodynamic quantities), as well as numerical algorithms and systematic and statistical error estimations.

Methods and Applications:

• Molecular Dynamics: integration algorithms, static and dynamic correlations functions and their connection to order and transport.
• Monte Carlo and Random Walks: variance reduction, Metropolis algorithms, Kinetic Monte Carlo, heat diffusion, Brownian motion, etc.
• Phase Transitions: melting-freezing, calculating free energies.
• Polymers: growth and equilibrium structure.
• Quantum Simulation: zero temperature and finite temperature methods.
• Optimization techniques such as simulated annealing.

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