
COMPUTATIONAL METHODS IN MATERIAL SCIENCE
Prerequisites:

Quantum and solid state physics, physical chemistry. 
Examination methods:

Oral examination in which the students will discuss a written report, on the results of simple numerical simulations. 
Course unit contents:

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 interparticle interactions.
Calculation of thermodynamic and transport properties.
Intermolecular interactions: forcefields; atomistic and coarse grained models.
Variational methods for the solution of the Schrodinger equation.
Hartree and HartreeFock 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 software packages that are currently employed in materials science, and they will learn how to interpret and present the results of simulations. 

