Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals

FHI-aims Developers' and Users' Meeting - August 19-22, 2014
Organized by Fritz Haber Institute and CECAM-mm1p at Harnack House of the Max Planck Society






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 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

15. May 2014: Application deadline: Registration and support
19. August 2014: 9:00 a.m. Beginning of Registration
19. August 2014: 11:00 a.m. First session
22. August 2014: 2:00 p.m.: End of the workshop


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,
  • phonons and thermal transport calculations,
  • searching the conformational and chemical space of molecules, clusters, and materials from first principles
  • 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.