Density Functional Theory and Beyond |
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Welcome!
Localized basis function methods for density functional theory "and beyond" play an important role in electronic structure theory today. The purpose of this meeting is to to discuss and advance methods and algorithms that build on this particularly simple yet accurate form of basis sets. We bring together particularly (but not only) users and developers centered around the FHI-aims numeric atom-centered orbital code for three days of discussions and exchanges in the vibrant city of Berlin.
Important dates:
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15. May 2012: Application deadline: Registration and support 28. August 2012: 10:00 a.m. Beginning of Registration 28. August 2012: 11:00 a.m. First session 31. August 2012: 2:00 p.m.: End of the workshop |
Scope:
The meeting will consist of four morning sessions of invited and contributed talks, as well as a poster session. The afternoons will be reserved for tutorials and "hands-on discussion" sessions at the computer.
Topics covered are new developments in electronic structure theory with numeric atom-centered orbitals - including, but not limited to:
- non-periodic and periodic density functional theory,
- hybrid functionals,
- many-body perturbation theory (RPA, G0W0 and self-consistent GW),
- ab initio molecular dynamics, computational spectroscopy and statistical mechanics (interface to the PLUMED plugin),
- phonons and thermal transport calculations,
- large-scale calculations and efficient use of massively parallel architectures,
- ... and many other aspects of current electronic structure theory.
"Hands-on discussions" are not meant to be traditional tutorial type sessions. Rather, the goal is to allow participants to identify and discuss topics of common interest on-site - together or in small groups, with immediate access to computational hardware for testing, if required. Possible topics include anything related to localized basis function methods and FHI-aims in particular - from simple technical problems, discussing the most efficient way to address a physical problem, sketching out new physics or implementation ideas, all the way to conceptual problems at the forefront of the field. By adding these three sessions, we hope to foster the direct communication between the participants as much as possible, allowing us to develop practical answers that would not be possible within a conventional, prepared and formalized "talk / discussion" format.
Sponsors:
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