Density Functional Theory and Beyond: Concepts and Applications
Harnackhaus Conference Center, Berlin, Germany
FormatMornings: 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.
ScopeDensity 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.
InformationFurther information can be found at http://www.fhi-berlin.mpg.de/th/Meetings/DFT-workshop-Berlin2009/
Karsten Reuter ( Fritz-Haber-Institut der MPG ) - Organiser
Matthias Scheffler ( Fritz-Haber-Institut der Max-Planck-Gesellschaft ) - Organiser
Volker Blum ( Duke University ) - Organiser