FHI-aims Developers' and Users' Meeting 2023
ELECTRONIC STRUCTURE THEORY WITH NUMERIC ATOM-CENTERED BASIS FUNCTIONS
August 2 – August 4, 2023
In-person participation
at
Center for Free Electron Laser Science (CFEL)
Luruper Chaussee 149, 22761 Hamburg
This workshop will explore advanced methods in electronic structure development that are based on localized, numeric atom-centered orbitals (NAOs). NAO-based modeling is widely considered to be one of the most powerful approaches to studying molecules and materials from a first principles perspective. To advance the state of the art in this area, the proposed meeting will bring together key players from the FHI-aims code and related European and international efforts. Participants will have the opportunity to share their insights, discuss emerging trends, and collaborate on new research initiatives.
Important Dates
| April 15, 2023 | Registration Opens |
| May 31, 2023 | Registration Closes |
| Early June, 2023 | Acceptance announcements |
| August 2, 2023 | Start of the Conference |
| August 4, 2023 | End of the Conference |
Scope
The workshop will cover three days and 20 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. Participants are also able to present their own work during the Postersession.
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
- Technical advances in and scalability of electronic structure methods
- External libraries interfacing with FHI-aims
- Recent developments in advanced electronic properties
Program
Program in PDF format (including Poster abstracts) for download
| Wed, August 2, 2023 | |||
| 13:00 | 13:15 | Registration | |
| 13:15 | 13:30 | Welcome | Mariana Rossi |
| 13:30 | 14:00 | FHI-aims overview and GIMS | Volker Blum / Andrey Sobolev |
| 14:00 | 14:30 | Current status of Hybrid Density Functionals and ELPA | Florian Merz |
| 14:30 | 15:00 | Coffee Break | |
| 15:00 | 15:30 | Modelling Core Level X-ray Photoelectron Spectroscopy using the Δ-Self-Consistent-Field Approach | Juhan Matthias Kahk |
| 15:30 | 16:00 | Real-time Nuclear-Electron Orbital Time-dependent DFT | Yosuke Kanai |
| 16:00 | 16:15 | Break | |
| 16:15 | 17:30 | Hands-on Discussions 1 | |
| 17:30 | 18:00 | Hands-on Discussions Summary 1 | |
| 18:00 | 18:30 | Break | |
| 18:30 | 20:30 | Poster Session | |
| Thu, August 3, 2023 | |||
| 09:00 | 09:30 | Intricacies of DFT+U, not only in a numeric atom centered orbital framework | Matthias Kick |
| 09:30 | 10:00 | The exchange-hole dipole moment (XDM) dispersion model implementation in FHI-aims | Alberto Otera de la Roza |
| 10:00 | 10:30 | Coffee Break | |
| 10:30 | 11:00 | Overview GW: Status of the library GreenX | Dorothea Golze |
| 11:00 | 11:30 | Coupled Clusters for Solids | Evgeny Moerman |
| 11:30 | 12:00 | Basis-set-error free RPA correlations for atoms and diatomic molecules based on the Sternheimer equation | Xinguo Ren |
| 12:00 | 13:30 | Lunch Break | |
| 13:30 | 14:00 | Periodic BSE | Ruiyi Zhou |
| 14:00 | 14:30 | Machine Learning for the Electronic Structure | Alan Lewis |
| 14:30 | 15:00 | Coffee Break | |
| 15:00 | 15:30 | ASE: Current Status and Future Changes | Thomas Purcell |
| 15:30 | 16:00 | Atomic Simulation Interface (ASI) | Pavel Stishenko |
| 16:00 | 16:15 | Break | |
| 16:15 | 17:30 | Hands-on Discussions 2 | |
| 17:30 | 18:00 | Hands-on Discussions Summary 2 | |
| Fri, August 4, 2023 | |||
| 09:00 | 09:30 | Simulation of Tip-enhanced Raman Spectroscopy | Yair Litman |
| 09:30 | 10:00 | Small Basis Set DFT | Elisabeth Keller |
| 10:00 | 10:30 | Coffee Break | |
| 10:30 | 11:00 | Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function | Simiam Ghan |
| 11:00 | 11:30 | Electronic Transport | Christian Carbogno |
| 11:30 | 12:00 | Current Status of DFPT | Connor Box |
| 12:00 | 13:30 | Lunch Break | |
| 13:30 | 14:00 | Active machine learning workflows for nonadiabatic dynamics at surfaces | Wojciech Stark |
| 14:00 | 14:30 | Solvation Models | Jakob Filser |
| 14:30 | 15:00 | Improving the Description of Molecular Crystals via Multimer Embedding | Alexander List |
| 15:00 | 15:30 | Coffee Break and Final Discussions | |
Organized by
Mariana Rossi
Lise Meitner Group "SAbIA"
Max Planck Institute for the Structure and Dynamics of Matter
Hamburg, Germany
Volker Blum
Department of Mechanical Engineering and Materials Science
Duke University
Durham, NC 27708, USA
Uthpala Herath
Department of Mechanical Engineering and Materials Science
Duke University
Durham, NC 27708, USA
Sebastian Kokott
Molecular Simulations from First Principles e.V.
Faradayweg 4-6, 14195 Berlin, Germany
Konstantin Mok Lion
Molecular Simulations from First Principles e.V.
Faradayweg 4-6, 14195 Berlin, Germany
Ville Havu
Department of Applied Physics
Aalto University
FI-00076, AALTO, Finland
Patrick Rinke
Department of Applied Physics
Aalto University
FI-00076, AALTO, Finland
Christian Carbogno
Theory Department
Fritz Haber Institute of the Max Planck Society
Faradayweg 4-6, 14195 Berlin, Germany
Matthias Scheffler
NOMAD Laboratory
Fritz Haber Institute of the Max Planck Society
Faradayweg 4-6, 14195 Berlin, Germany
