Welcome!
This workshop focuses on methods that leverage localized, numeric atom-centered orbital (NAO)
basis functions, a choice upon which a number of the strongest available electronic structure
developments are founded. The proposed workshop brings together key players from the FHI-aims
code and related European and international efforts to highlight, discuss, and advance the
state of the art of NAO-based modeling of molecules and materials based on the first principles of
quantum mechanics.
Important dates
15. May 2016: Application deadline: Registration and support
20. July 2016: 9:00 a.m. Workshop starts
22. July 2016: 4:00 p.m.: End of the workshop
Scope
The meeting will consist of sessions of invited and contributed talks, as well as a poster session. In the afternoons time will be reserved for "hands-on discussions", providing dedicated time for the participants to split up into small groups to focus on topics of specific interest ranging from
methodological improvements all the way to code development questions related to
specific subgroups of participants and joint programming sessions.
Topics covered are new developments in electronic structure theory with numeric atom-centered orbitals - including, but not limited to:
- Numerical algorithms and new methods for NAO-based electronic structure theory
- Scalability towards large systems and computational resources (Exascale)
- Development of community based, shared infrastructure projects for electronic structure theory
- Access to codes and data through user interfaces and “big data” efforts
Sponsors