SUBJECT

Applied Computer Simulations

lecture

Master

Faculty of Science

Chemistry MSc

2

Semesters 1-2

Autumn/Spring semester

The purpose of the course is to introduce the basic computer simulation methods applied in the research of the atomic and molecular structure, and dynamics of liquids. We briefly outline the theoretical basis of selected techniques, discuss the possible solutions of their numerical problems, and illustrate the applicability of the methods. Classical mechanics part: Introduction to classical mechanics and classical statistical mechanics, Monte Carlo technique, molecular dynamics, evaluation of MC and MD simulations, non-equilibrium molecular dynamics, experimental connections and implications. Quantum mechanical part: Born-Oppenheimer dynamics, Car-Parrinello dynamics, semi-classical simulations, path-integral methods.

Compulsory:

• Lecture notes on the internet (in preparation)

Suggested:

• M. P. Allen, D. J. Tildesley: Computer Simulation of Liquids, OxfordUniversity Press, 2003

• J. M. Thijssen: Computational Physics, Cambridge University Press, 2000

• D. Marx, J. Hütter: Ab Initio Molecular Dynamics: Theory and Implementation (Modern Methods and Algorithms of Qunatum Chemistry, ed.: J. Grotendorst, John von Neumann Institute for Computing, Jülich, Vol.: 1. 301-449, 2000)