Organisers

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

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 plane wave basis sets and Green's function technique. This part of the tutorial was based on the book by R. M. Martin "Electronic Structure. Basic Theory and Practical Methods" (Cambridge University Press, Cambridge, 2004). 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 including simulation of reactive processes in liquids and coupling of quantum and classical simulations (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 practical classes the students will run a few simulations using existing packages, like CPMD, CP2K, KKR-ASA and VASP, to apply the techniques discussed in the morning lectures and be acquainted with these packages. They will also write a simple program to solve a one dimensional Schrodinger equation with a periodic potential using a plane wave basis set. In addition, a miniworkshop will be organized, where participants can present results of their research.

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

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