Electronic Structure Theory with Numeric Atom-Centered Basis Functions

FHI-aims Developers' and Users' Meeting - July 20-22, 2016
Organized by Fritz Haber Institute and CECAM-mm1p at Technical University Munich

Welcome

Arrival

Participation

Contact

Workshop program

Workshop booklet: Download PDF

Talks (invited): 25 minutes each PLUS 5 minutes for discussion.

Posters (contributed abstracts): Posters should be no larger than exactly A0 format, portrait orientation. Larger posters will not fit.

Lunches will be arranged at the Cafeteria of the nearby Max-Planck-Institute for Plasma Physics. The poster session on Wednesday evening will include a light dinner and drinks. Thursday evening is reserved for a conference dinner. Further details TBA.

See the "Locations" page for a map.

Program Schedule:

Wednesday, July 20
08:00-08:50Arrival and Registration
08:50-09:00Volker Blum and Karsten ReuterOpening Remarks
09:00-09:30Volker Blum (Duke)Overview of New Developments
PDF
09:30-10:00Harald Oberhofer (TU Munich)Embedding Quantum Regions in Classical Environments
10:00-10:30John Perdew (Temple)SCAN: A Strongly Constrained and Appropriately Normed Third-Rung Density Functional
PDF
10:30-11:00Coffee Break
11:00-11:30Adrienn Ruzsinszky (Temple)A Non-Local, Energy-Optimized Kernel for Structural Properties
PDF
11:30-12:00Andrew Logsdail (UCL)Energy, Force and Stress for Kinetic-Energy Dependent mGGA Functionals
PDF
12:00-12:30Alex Tkatchenko (Luxembourg)Seamless Dispersion Interactions for Molecules and Solids
12:30-14:00Lunch
14:00-14:30Marcus Neumann (Avantgarde Materials Simulation)Organic Crystal Structure Prediction - From Fundamental Research to Industrial Application
PDF
14:30-15:00Noa Marom (Carnegie Mellon University)Effect of crystal packing on the electronic properties of molecular crystals
15:00-15:30Coffee Break
15:30-18:00Hands-On DiscussionsFocus group: Strategic planning of new functionalities/needs
Focus group: Geometry optimization and GAtor Tutorial
18:00-21:00Poster Session with light dinner and drinks
Thursday, July 21
09:00-09:30Patrick Rinke (Helsinki)Beyond the Limits of Current Many-Body Perturbation Theory
PDF
09:30-10:00Xinguo Ren (USTC Hefei)A New Implementation of All-Electron Periodic RPA and GW for Large Systems
PDF
10:00-10:30Igor Ying Zhang (FHI Berlin)Periodic MP2 and Coupled Cluster Theory for Numeric Atom-Centered Orbitals
10:30-11:00Coffee Break
11:00-11:30Fabiano Corsetti (CIC NanoGune)New Approaches for Solvers: OMM, the ELSI project, and the CECAM Electronic Structure Library
PDF
11:30-12:00Micael Oliveira (MPI Hamburg)Data Exchange Concepts for Electronic Structure Codes within the CECAM Electronic Structure Library
PDF
12:00-12:30Alvaro Vazquez Mayagoitia (Argonne National Lab)Future HPC Architectures (and FHI-aims)
PDF
12:30-14:00Lunch
14:00-14:30Matthias Scheffler (FHI Berlin)Test Set for Materials Science and Engineering
PDF
14:30-15:00Luca Ghiringhelli (FHI Berlin)Machine Learning for Fast Property Predictions
PDF
15:00-15:30Florian Merz (Lenovo Deutschland GmbH) and Markus Rampp (MPCDF)Parallelization Strategies
PDF1 and PDF2
15:30-16:00Coffee Break
16:00-18:00Hands-On DiscussionsFocus group: Strategic planning of new interfaces/data formats
18:00-Conference Outing & Dinner (likely a beer garden visit)
Friday, July 22
09:00-09:30Reinhard Maurer (Yale)Tensorial Electronic Friction and Nonadiabatic Dynamics in FHI-aims
09:30-10:00Christian Carbogno (FHI Berlin)Novel Real-Space Approaches to Harmonic Phonons, Anharmonicity, and Electron-Phonon Coupling
PDF
10:00-10:30Christoph Schober (TU Munich)State of the Art of Charge Constraints
10:30-11:00Coffee Break
11:00-11:30Mariana Rossi (Lausanne)Nuclear Quantum Effects in Hydrogen-Bonded Systems
PDF
11:30-12:00William Huhn (Duke)Benchmarking Spin-Orbit Coupling and Relativistic Effects
12:00-12:30Volker Blum and Karsten ReuterClosing Remarks
12:30-14:00Lunch