Workshop Program
Talks (Invited): All invited talks will be 25 minutes long, followed by 5 minutes of scientific discussion, yielding a total time of 30 minutes per speaker.
Posters (Contributed Abstracts): Posters should be no larger than A0 format in a portrait orientation. Larger posters will not fit on the provided poster boards.
Hands-On Discussions: 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.
Meals: Lunches will be arranged at the Cafeteria of the nearby Max Planck Institute for Plasma Physics. Monday evening is reserved for a conference dinner at Aumeister Restaurant und Biergarten im Englischen Garten. The poster session on Tuesday evening will include a light dinner and drinks.
Location: See the "Locations" page for a map.
Program Schedule:
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Day 1: Monday, July 9 | ||
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08:30-09:00 |
Arrival and Registration | |
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09:00-09:30 |
Welcoming Remarks | |
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09:30-10:00 |
Volker Blum (Duke) |
State of FHI-aims |
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10:00-10:30 |
Yann Pouillon (Basque Country) |
The Electronic Structure Library: Community-Driven Development of Software Libraries for Electronic Structure Simulations (slides) |
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10:30-11:00 |
Coffee Break | |
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11:00-11:30 |
Alberto García (ICMAB) |
Advances in SIESTA: New Functionalities, Domain Libraries, and Scripting Interfaces (slides) |
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11:30-12:00 |
Ask Larsen (Basque Country) |
ASE: Overview and Developments (slides) |
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12:00-13:30 |
Lunch | |
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13:30-14:00 |
Stefan Goedecker (Basel) |
Exact DFT Results and Accuracy Benchmarking of Atom Centered Basis Sets and Pseudopotentials (slides) |
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14:00-14:30 |
Yasmine Al-Hamdani (Luxembourg) |
Assessing XC Functionals for Non-Covalently Interacting Materials using Diffusion Monte Carlo |
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14:30-15:00 |
Chi Liu (Duke) |
Benchmark of Ab Initio Bethe-Salpeter Equation Approach with Numeric Atom-Centered Orbitals |
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15:00-15:30 |
Xinguo Ren (USTC Hefei) |
Periodic GW with Numeric Atom-Centered Basis Functions: Recent Progress and Challenges |
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15:30-16:00 |
Coffee Break | |
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16:00-18:00 |
Hands-On Discussions (1) | |
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18:00-21:00 |
Conference Dinner at Aumeister Restaurant und Biergarten im Englischen Garten | |
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Day 2: Tuesday, July 10 | ||
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09:30-10:00 |
Nathaniel Raimbault (FHI Berlin) |
Anharmonic Raman Spectra of Molecular Crystals from DFPT (slides) |
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10:00-10:30 |
Coffee Break | |
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10:30-11:00 |
Raul Laasner (Duke) |
Molecular NMR Shieldings, J-Couplings, and Magnetizabilities from Numeric Atom-Centered Orbital Based Density-Functional Theory (slides) |
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11:00-11:30 |
Luca Ghiringhelli (FHI Berlin) |
Data-Driven Materials' Properties Maps: Methods and Infrastructure |
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11:30-12:00 |
Johannes Hoja (Luxembourg) |
Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs |
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12:00-13:30 |
Lunch | |
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13:30-14:00 |
William Huhn (Duke) |
GPU-Accelerated Real Space Electronic Structure Theory on HPC Resources (slides) |
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14:00-14:30 |
Christoph Scheurer (TU Munich) |
Update on the ELPA-AEO project |
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14:30-15:00 |
Victor Yu (Duke) |
Open Infrastructure for Large-Scale Kohn-Sham Density-Functional Theory: The ELSI Project (slides) |
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15:00-15:30 |
Mariana Rossi (FHI Berlin) |
Approximations to Quantum Dynamics in Weakly Bonded Systems Through the FHI-aims/i-PI Interface |
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15:30-16:00 |
Coffee Break | |
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16:00-18:00 |
Hands-On Discussions (2) | |
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18:00-20:00 |
Poster Session with Light Dinner and Drinks | |
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Day 3: Wednesday, July 11 | ||
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09:00-09:30 |
Stefan Ringe (Stanford) |
Continuum Solvent Modeling in FHI-aims: Current State of the SMPB Method |
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09:30-10:00 |
Georg Michelitsch (TU Munich) |
Current State in the Simulation of Core-Level Spectroscopies in FHI-aims |
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10:00-10:30 |
Honghui Shang (FHI Berlin) |
Density-Functional Perturbation Theory in FHI-aims (slides) |
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10:30-10:45 |
Coffee Break | |
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10:45-11:15 |
Jan Hermann (FHI Berlin) |
Modeling van der Waals Interactions in Materials with Many-Body Dispersion (slides) |
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11:15-11:45 |
Ville Havu (Aalto) |
Surface Stoichiometry of Cu(In,Ga)Se2 Solar-Cell Absorber: DFT and HAXPES Study |
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11:45-12:15 |
Harald Oberhofer (TU Munich) |
Embedding Quantum Regions in Classical Environments with FHI-aims |
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12:15-13:30 |
Lunch | |
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13:30-14:00 |
Dorothea Golze (Aalto) |
Accurate Core-Level Spectra from GW |
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14:00-14:30 |
Wrap-Up Session and End of Workshop | |