Workshop program
Locations: The morning sessions will be held in a lecture hall of the Harnack House. The afternoon sessions will be held at Richard-Willstätter-Haus. Please refer to the Location page for details.
Talks (invited): 25 minutes each PLUS 10 minutes for discussion.
Posters (contributed abstracts): The available poster boards are approx. 114 cm wide and 140 cm high, meaning that a standard format such as A0 will easily fit.
Tutorials and discussions in the afternoons: In these afternoon sessions, we bring participants together in groups to discuss particular topics, with computers on-site if needed. Topics can range from simple technical matters all the way to new physical challenges and application areas. In addition, one specific topic is singled out as tutorial on each afternoon. The Hands-On discussions are intended to foster direct communication between the participants. A limited number of computers will be available on-site, but we encourage participants to bring their own laptops. Internet access and, if required, installation support will be provided.
The schedule below is preliminary and may change until the workshop starts.
| Monday, August 18 |
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| 15:00 - 17:00 | Registration open at Harnackhaus |
| 18:00 - 21:00 | Reception with drinks and snacks at Fritz Haber Institute (in the garden, behind building M, Map) |
| Tuesday, August 19 |
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| 9:00 - 11:00 | Registration open |
| 10:30 - 10:40 | The organizers | Introductory remarks |
| 10:40 - 11:15 | Volker Blum | State of FHI-aims |
| 11:15 - 11:50 | Thomas Schulthess | Towards extreme-scale electronic simulations for materials design: algorithms & methods for novel computing architectures |
| 11:50 - 12:25 | Daniel Berger | Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
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| 12:25 - 14:00 | Lunch at Harnack House |
| 14:00 - 15:30 | Kurt Stokbro | Hands on session: FHI-aims in the Virtual NanoLab |
| 15:30 - 17:00 | Track 1 | Embedding walk-through (D. Berger) |
| 17:00 - 18:00 | Track 1 | GIT Tutorial (A. Ihrig) Ihrig_git_tutorial.pdf |
| 15:30 - 18:00 | Track 2 | Hands-on Discussions (Topics t.b.a.) |
| 18:00 - 19:00 | Poster parade | 2 min. talks by all poster authors |
| 19:00 - 20:00 | Dinner at Harnack House |
| Wednesday, August 20 |
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| 9:00 - 9:35 | Alexej Bagrets | Electron Transport at the Molecular Scale within FHI-aims |
| 9:35 - 10:10 | Björn Bieniek | HDF5 and ESP-Charges in FHI-aims |
| 10:10 - 10:45 | Ville Havu | Finding the Ground State: Mixing and Preconditioning |
| 10:45 - 11:15 | Coffee break |
| 11:15 - 11:50 | Thomas Körzdörfer | G0W0 Calculations based on Non-empirically Tuned Long-range Corrected Hybrid Functionals
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| 11:50 - 12:25 | Mariana Rossi | Path Integral Molecular Dynamics for Nuclear Static and Dynamical Properties: The i-PI/FHI-aims Interface |
| 12:25 - 14:00 | Lunch at Harnack House |
| 14:00 - 16:00 | Track 1 | PI-MD Tutorial (M. Rossi) Tutorial-PIMD.pdf
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| 14:00 - 15:00 | Track 2 | Hands-on Discussions on Hybrid functionals |
| 15:00 - 16:00 | Track 2 | Hands-on Discussions on exchange and correlation beyond DFT |
| 16:00 - 22:00 | Excursion and dinner |
| Thursday, August 21 |
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| 9:00 - 9:35 | Alex Tkatchenko | From Dispersion Interactions to Farsighted Electron Correlation – A Unified Approach Based on Atomic Response Functions |
| 9:35 - 10:10 | Graeme Henkelmann | Using Density Functional Theory to Model Transition States and Long Time Scale Dynamics
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| 10:10 - 10:45 | Christian Carbogno | Thermal Conductivity Simulations: Achieving Time and Size Convergence |
| 10:45 - 11:15 | Coffee break |
| 11:15 - 11:50 | Honghui Shang | Density-functional Perturbation Theory for Lattice Dynamics in FHI-aims |
| 11:50 - 12:25 | Carsten Baldauf | Structure and Dynamics of Peptide Foldamers from First Principles |
| 12:25 - 14:00 | Lunch at Harnack House |
| 14:00 - 14:35 | Saswata Bhattacharya | Property based Cascade Genetic Algorithm Implementation for Efficient Scanning of (TiO2)n clusters: Structure Matters more than Size |
| 14:35 - 17:00 | Track 1 | GA Tutorial (A. Supady and S. Bhattacharya) Hands_on_GA_clusters.pdf |
| 14:35 - 16:00 | Track 2 | Hands-on Discussions on efficiency and scaling |
| 16:00 - 17:00 | Track 2 | Hands-on Discussions on SCF stability(Topics t.b.a.) |
| 17:00 - 19:00 | Poster session |
| 19:00 - 20:00 | Dinner at Harnack House |
| 20:00 - 21:00 | Track 2 | Hands-on Discussions on wrappers, new directions, and implicit solvent |
| Friday, August 22 |
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| 9:00 - 9:35 | Arvid Ihrig | Localized Resolution of Identity: Accurate and Efficient Evaluation of the Coulomb Operator for Advanced Electronic Structure Methods Ihrig_users_and_developers.pdf |
| 9:35 - 10:10 | Xinguo Ren | Implementation of Periodic RPA and GW with Numerical Atomic Orbitals |
| 10:10 - 10:45 | Igor Ying Zhang | Assessment of Density Functionals in FHI-aims: Searching for the Next-generation Density Functional with a Broader Application
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| 10:45 - 11:15 | Coffee break |
| 11:15 - 11:50 | Fabio Caruso | Self-consistent Many-body Approaches in FHI-aims |
| 11:50 - 12:25 | Matthias Scheffler | Big Data of Materials Science from First Principles – Critical Next Steps |
| 12:25 - 12:35 | The organizers | Closing remarks |
| 12:35 - 14:00 | Lunch at Harnack House |
