Host: Matthias Scheffler

FHI-aims Developers' and Users' Meeting

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. The workshop will cover three days and 24 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. [more]
Catalytic surface chemistry is determined, to a large extent, by catalyst surface composition and surface structure. In the case of metallic catalysts, this translates to alloy surface composition and crystallographic surface orientation. [more]
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