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.
20 April 2018: Application deadline for registration, abstract submission, and financial support requests
9 July 2018: Workshop starts at 9:00 a.m.
11 July 2018: Workshop ends at 3:30 p.m.
The workshop will cover three days and 22 invited talks, as well as a poster session. Time will be reserved in the afternoons 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
- Benchmarking efforts to assess and improve the accuracy of approximations used in 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