Organisers

• Evert Jan Meijer (University of Amsterdam)
• Igor Abrikosov (Linkoping University)
• Rodolphe Vuilleumier (Ecole normale supérieure)

Supports

 CECAM

 Marie Curie - MolSimu

Description

This course is aimed at giving an introduction in the simulation of electronic structure in condensed phase materia, solids and liquids. A first series of lectures will be devoted to the basics of Density Functional Theory and to the solution of the electronic structure problem in solids using Green's function technique, as well as plane wave basis sets.


A second series of lecture will then focus on the simulation of liquid systems using ab initio Molecular Dynamics.
These will also include an introduction to advanced techniques 1) to simulate reactive processes in liquids 2) to couple quantum simulations to classical molecular dynamics (so-called QM/MM).

The morning sessions are lectures introducing the methods and in the afternoons there are computer exercises in which these methods will be applied. During these practicals the students will write a simple program to solve a one dimensional Schrodinger equation with a periodic potential using a plane wave basis set; then they will also run a few simulations using existing packages, like CPMD, KKR-ASA and VASP, to apply the techniques discussed in the morning lectures and be acquainted with these packages.

The course does not assume any previous knowledge in molecular simulations. However, elementary knowledge in quantum physics is assumed.

Since the success of this tutorial partly rely on the programmation skills of the students a brief introduction to UNIX and FORTRAN will be given.

Support for participation (travel and lodging) is available via the Marie Curie Action “MolSimu”.