calque
calque

Schools

Simulating matter at the nano-scale using density-functional theory, pseudopotentials and plane waves

November 13, 2006 to November 17, 2006
Location : CECAM 46 allée d'Italie 69007 Lyon France

Organisers

  • Paolo Giannozzi (University of Udine, Italy)
  • Xavier Blase (CNRS-LPMCN and University of Lyon 1, France)
  • Ralph Gebauer (International Centre for Theoretical Physics, Trieste, Italy)

Description

This tutorial is aimed at students and young researchers who need an introduction to the field of electronic structure computations. It is also directed to non-specialists (e.g. experimentalists) who need to use the results of computer simulations for their work.

The tutorial will consist in morning lectures, followed by afternoon practical hand-on sessions. In the lectures, emphasis will be put on the fundamental concepts, illustrated by a variety of examples showing the merits, but also the limitations, of the various DFT implementations. In addition to standard ground state properties (equilibrium structure, cohesive energy, etc.) and Kohn-Sham orbitals analysis, an introduction to modern linear response theories (dielectric response, vibrational properties) will be provided. Finally, the concepts and tools of molecular
dynamics (Verlet algorithm, thermostats, etc.) will be presented.

In the hands-on sessions, examples of practical applications will be shown, using the Quantum-ESPRESSO distribution as computational tool. The number of participants is limited to 30.
Some background in condensed-matter physics or theoretical chemistry, and a basic knowledge of Unix (Linux), are required. Notifications of acceptance will be sent starting in September. It will still be possible to apply after July until all slots are filled.