Organisers

• Volker Blum (Fritz Haber Institute, Berlin, Germany)
• Karsten Reuter (Fritz Haber Institute, Berlin, Germany)
• Matthias Scheffler (Fritz Haber Institute, Berlin, Germany)

Supports

   Marie Curie Actions - Psi-k Training

   CECAM

   ESF-SimBioMa

Deutsche Forschungsgemeinschaft

Description

This is a ten-day tutorial / hands-on workshop on modern approaches to ab initio molecular simulations and materials properties in Berlin. We cover the basic and current developments in electronic structure theory based simulations, including: DFT and quantum chemical approaches, numerical implementations, advanced functionals (capabilities and limits!), electronic structure "beyond DFT" (including GW, TDDFT, many-body formalisms), molecular dynamics, and predictive multiscale approaches based on electronic structure theory.

Format

Mornings: Three 60-minute lectures (keynotes by prominent guest speakers and specialist lectures by local experts)
Afternoons: Hands-on tutorials to provide direct experience with the most important methods, with tutors from FHI and elsewhere.

Scope

Density functional theory (DFT) today is a powerful framework for many aspects of electronic structure theory. A whole new field, "computational materials science", is now concerned with the prediction of materials properties (molecules, liquids, solids, …) based on the principles of quantum-mechanics alone. Developments "beyond" the realm of traditional DFT are rapid, including for the ground state (new functionals, inclusion of quantum chemical methods, quantum Monte Carlo), excited states (GW), or "multiscale" methods towards large length- and timescales.
This ten-day workshop teaches in a tutorial manner the background and state-of-the-art of "DFT and beyond" in electronic structure theory. We specifically address the quality, power, and limits(!) of present-day exchange-correlation functionals. Furthermore, we will stress the issues of multiscale modeling from first principles, which involves the linkage of DFT with thermodynamics, continuum descriptions (e.g. elasticity theory), and statistical mechanics.

The workshop aims to convey an in-depth understanding of state-of-the-art DFT and methods beyond. Importantly, this understanding should not depend on a specific implementation. While the tutorials will necessarily be based on one code, FHI-aims (link), a modern, accurate, and efficient all-electron code, our goal is to enable the participants to decide on their own which methods are most appropriate to carry out their specific research efficiently.

Information

Further information can be found at
http://www.fhi-berlin.mpg.de/th/Meetings/DFT-workshop-Berlin2009/

References

R.M. Dreizler, E.K.U. Gross, “Density Functional Theory”, Springer, Berlin (1990).
R.M. Martin, “Electronic Structure: Basic Theory and Practical Methods”, Cambridge University Press, Cambridge (2004).
G. Galli, A. Pasquarello, “First-Principles Molecular Dynamics.” In: M.P. Allen, D.J. Tildesley (Eds.), “Computer Simulations in Chemical Physics”, Kluwer, Dordrecht (1993).
K. Reuter, C. Stampfl, M. Scheffler, in “Handbook or Materials Modelling, Vol. 1
(Ed. S. Yip),149 (Springer, Berlin, 2005).
G. Onida, L. Reining, A. Rubio, Rev. Mod. Phys. 74, 601 (2002).
H.M. Senn, W. Thiel, Top. Curr. Chem. 268, 173 (2007).