The program below is subject to change (current version as of April 2026). Please check back occasionally for updates.
Please click here to download this program version as a PDF.
Wednesday June 10, 2026
12:30 – 13:00 Registration
13:00 – 13:30
Volker Blum + MS1P teamOpening
Duke University, USA + MS1P e.V., Germany
State of FHI-aims
13:30 – 13:55
Yosuke Kanai
University of North Carolina at Chapel Hill, USA
New Developments with Nuclear-Electronic Orbital Method
13:55 – 14:20
Matthias Kick
FHI, Germany
Large-Scale TDDFT for Finite and Periodic Systems
14:20 – 14:45
Hannah Bertschi
MPSD, Germany
Ehrenfest Dynamics for Weakly-Bound Complexes in FHI-aims
14:45 – 15:15 Coffee Break
15:15 – 15:40
Ruiyi Zhou
ETH Zurich, Switzerland
Recent Advances in Periodic BSE Calculations with Numeric Atom-Centered Orbitals
15:40 – 16:05
Contributed Talk 1
To be announced
16:05 – 16:15 Break
16:15 – 17:45
Hands-on Discussion 1
17:45 – 18:15
Discussion Summary 1
18:15 – 18:30 Break
18:30 – 20:30
Poster Session
Thursday June 11, 2026
09:00 – 09:25
Xinguo Ren
Institute of Physics, CAS, China
Approaching the complete basis set limit in all-electron RPA and GW calculations
09:25 – 09:50
Min-Ye Zhang
Institute of Physics, CAS, China
All-electron low-scaling GW for periodic systems: interface, performance, and applications
09:50 – 10:15
Antonio Delesma
University of Würzburg, Germany
A Low-Scaling RPA/GW Algorithm Based on Separable Resolution-of-the-Identity
10:15 – 10:45 Coffee Break
10:45 – 11:10
Moritz Leucke
University of Würzburg, Germany
Resolution-of-the-Identity with Domain Decomposition
11:10 – 11:35
Danjo De Chavez
University of Warwick, UK
Frozen Density Embedding Strategy in Numeric Orbital DFT
11:35 – 12:00
Gabriel A. Bramley
Cardiff University, UK
Recent Advances in the EmbASI QM/QM Embedding Wrapper
12:00 – 13:30 Lunch Break
13:30 – 13:55
Connor Box
University of Cambridge, UK
Electron–Phonon Coupling and Superconductivity in FHI-aims
13:55 – 14:20
Krystof Brezina
MPSD, Germany
Tip-Enhanced Raman Images of Realistic Systems Through Ab Initio Modeling
14:20 – 14:50 Coffee Break
14:50 – 15:15
Christian Carbogno
FHI, Germany
Beyond Ion Dynamics: Efficient Charge Transport Simulations including Electrons at Battery Scales
15:15 – 15:40
Elia Stocco
MPSD, Germany
Scalable implementation of the Berry phase polarization with localized atomic orbitals
15:40 – 16:05
Wentao Zhang Online
Duke University, USA
A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals
16:05 – 16:15 Break
16:15 – 17:30
Hands-on Discussion 2
17:30 – 18:00
Discussion Summary 2
19:00 – 21:30
Joint Dinner
Friday June 12, 2026
09:00 – 09:25
Noa Marom
Carnegie Mellon University, USA
Structure Prediction of Organic/Inorganic Interfaces with Genarris
09:25 – 09:50
Subhayan Roychoudhury
Avant-Garde Materials Simulation GmbH, Germany
Mastering organic crystal structure prediction for the infamous ROY molecule using the PBE0' hybrid functional
09:50 – 10:20 Coffee Break
10:20 – 10:45
María Camarasa-Gómez
CFM Materials Physics Center, Spain
AI-Assisted Parameter Optimization in Density Functional Theory Calculations
10:45 – 11:10
Thomas Purcell
University of Arizona, USA
Updates to the FHI-aims Python Environments
11:10 – 11:35
Tobias Henkes
University of Luxembourg, Luxembourg
aims-PAX: Achieving Peace of Mind through Efficient & Automated Construction of Machine Learning Force Fields
11:35 – 12:00
Christoph Dähn
FHI, Germany
Fantastic Polaronic Peaks and Where to Find Them: Learning Vibrational Spectra of a Disordered Energy Material
12:00 – 13:30 Lunch Break
13:30 – 13:55
Contributed Talk 2
To be announced
13:55 – 14:20
Lydia Fichte
FHI, Germany
DFT+U+V: Ground State and Real-Time Dynamics
14:20 – 14:45
Juhan Matthias Kahk
University of Tartu, Estonia
Scalable Δ-Self-Consistent-Field Calculations of Core Electron Binding Energies in Periodic and Aperiodic Systems
14:45 – 15:30 Coffee & Final Discussions
