COMPUTATIONAL METHODS IN MATERIAL SCIENCE

Basic concepts of thermodynamics and classical statistical mechanics.
Classical Molecular Dynamics simulations; numerical integration of Newton equations.
Monte Carlo method; Metropolis algorithm.
Simulations in various statistical ensembles.
Common features of simulations methods: initial and boundary conditions; calculation of inter-particle interactions.
Calculation of thermodynamic and transport properties.
Intermolecular interactions: force-fields; atomistic and coarse grained models.

Variational methods for the solution of the Schrodinger equation.
Hartree and Hartree-Fock theory.
Elements of Density Functional Theory (DFT).
'First principles' simulations.

The different computational methods will be discussed in relation their application to topics of interest for material science (crystals, surfaces, soft matter, nanostructured materials).

In the computer exercises, students will carry out simple simulations, using open-source software packages of current use in materials science, and will learn how to interpret and present the results of simulations.