This course gives an introduction to the atomistic simulation of materials using classical molecular dynamics and Monte Carlo techniques, and consists of a series of lectures with associated computing classes in which both the theoretical and practical aspects of running simulations will be covered. The course starts with a brief review of essential concepts in thermodynamics and statistical mechanics required to understand atomistic simulation methods, and is suitable for those with a physical sciences background. It comprises twelve lectures and two practical sessions.
The aims of this module are:
- To provide an introduction into standard atomistic simulation techniques like molecular dynamics and Monte Carlo sampling.
- To provide a statistical mechanics foundation of the principles behind these sampling techniques.
- To provide training in performing and analysing of these simulation techniques for molecular and materials modelling.
Students attending this lecture will:
- gain a detailed understanding of the standard simulation techniques, namely molecular dynamics and Monte Carlo sampling and some extensions of these.
- be able to analyse and perform their own simulations using these techniques for molecular and materials modelling.
- be able to solve simple analytical problems (suitable for examination) involving statistical mechanics, thermodynamics, molecular dynamics and Monte Carlo sampling.