ELECTRONIC STRUCTURE THEORY WITH NUMERIC ATOM-CENTERED BASIS FUNCTIONS
June 10 – June 12, 2026
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
| March 01, 2026 | Registration Opens |
| March 31, 2026 | Registration Closes |
| Early April, 2026 | Acceptance announcements |
| June 10, 2026 | Start of the Conference |
| June 12, 2026 | 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 poster session.
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
Confirmed Speakers
| Xinguo Ren (Institute of Physics, CAS, China) | Approaching the complete basis set limit in all-electron RPA and GW calculations |
| Krystof Brezina (MPSD, Germany) | Tip-Enhanced Raman Images of Realistic Systems Through Ab Initio Modeling |
| Tobias Henkes (University of Luxembourg, Luxembourg) | aims-PAX: Achieving Peace of Mind through Efficient & Automated Construction of Machine Learning Force Fields |
| Hannah Bertschi (MPSD, Germany) | Ehrenfest Dynamics for Weakly-Bound Complexes in FHI-aims |
| Elia Stocco (MPSD, Germany) | Scalable implementation of the Berry phase polarization with localized atomic orbitals |
| Connor Box (University of Cambridge, UK) | Electron–Phonon Coupling and Superconductivity in FHI-aims |
| Lydia Fichte (FHI, Germany) | DFT+U+V: Ground State and Real-Time Dynamics |
| Christoph Dähn (FHI, Germany) | Fantastic Polaronic Peaks and Where to Find Them: Learning Vibrational Spectra of a Disordered Energy Material |
| Christian Carbogno (FHI, Germany) | Beyond Ion Dynamics: Efficient Charge Transport Simulations including Electrons at Battery Scales |
| Matthias Kick (FHI, Germany) | Large-Scale TDDFT for Finite and Periodic Systems |
| Thomas Purcell (University of Arizona, USA) | Updates to the FHI-aims Python Environments |
| Subhayan Roychoudhury (Avant-Garde Materials Simulation GmbH, Germany) | Mastering organic crystal structure prediction for the infamous ROY molecule using the PBE0' hybrid functional |
| Gabriel A. Bramley (Cardiff University, UK) | An External QM-in-QM Embedding Workflow for FHI-aims |
| Danjo De Chavez (University of Warwick, UK) | Towards General Fragment-Based Quantum Embedding with Frozen Densities |
| Noa Marom (Carnegie Mellon University, USA) | Structure prediction of molecular interfaces |
| Min-Ye Zhang (Institute of Physics, CAS, China) | All-electron low-scaling GW for periodic systems: interface, performance, and applications |
| Juhan Matthias Kahk (University of Tartu, Estonia) | Δ-Self-Consistent-Field Calculations of Core Electron Binding Energies in FHI-aims |
| Moritz Leucke (University of Würzburg, Germany) | Resolution-of-the-Identity with Domain Decomposition |
| Antonio Delesma (University of Würzburg, Germany) | A Low-Scaling RPA/GW Algorithm Based on Separable Resolution-of-the-Identity |
| Ruiyi Zhou (ETH Zurich, Switzerland) | Recent Advances in Periodic BSE Calculations with Numeric Atom-Centered Orbitals |
Organized by
Mariana Rossi (MPSD, Hamburg, Germany), Volker Blum (Duke University, Durham, USA), Andrew Logsdail (Cardiff University, UK), Sebastian Kokott (MS1P e.V., Berlin, Germany), Konstantin Mok Lion (MS1P e.V., Berlin, Germany)
