FHI-aims Developers

Electronic Structure Theory with Numeric Atom-Centered Basis Functions

FHI-aims Developers' and Users' Meeting - June 22 - 25, 2020
Virtual Meeting



Please note that our workshop will take place with the announced schedule.
However, in order to help to slow down the spreading of the coronavirus, it will be run as a virtual meeting.
Please keep the event in your calendar!

More information will come in due time.

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

February 2020Registration opens
April 15, 2020Registration closes
early May 2020Acceptance announcements
June 22, 2020Start of the conference
June 25, 2020End of the conference


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.

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 NAOs
  • Python-based frameworks
  • Technical advances in and scalability of electronic structure methods
  • From Molecules to Crystals – Approaches for Complex Interface Modelling and Crystal structure Prediction
  • External libraries interfacing with FHI-aims
  • Recent developments in advanced electronic properties

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Page last modified on March 27, 2020, at 04:36 PM EST