Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals

FHI-aims Developers' and Users' Meeting - August 19-22, 2014
Organized by Fritz Haber Institute and CECAM-mm1p at Harnack House of the Max Planck Society





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
15:00 - 17:00Registration open at Harnackhaus
18:00 - 21:00Reception with drinks and snacks at Fritz Haber Institute (in the garden, behind building M, Map)
Tuesday, August 19
9:00 - 11:00Registration open
10:30 - 10:40The organizersIntroductory remarks
10:40 - 11:15Volker BlumState of FHI-aims
11:15 - 11:50Thomas SchulthessTowards extreme-scale electronic simulations for materials design: algorithms & methods for novel computing architectures
11:50 - 12:25Daniel BergerEmbedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
12:25 - 14:00Lunch at Harnack House
14:00 - 15:30Kurt StokbroHands on session: FHI-aims in the Virtual NanoLab
15:30 - 17:00Track 1Embedding walk-through (D. Berger)
17:00 - 18:00Track 1GIT Tutorial (A. Ihrig) Ihrig_git_tutorial.pdf
15:30 - 18:00Track 2Hands-on Discussions (Topics t.b.a.)
18:00 - 19:00Poster parade 2 min. talks by all poster authors
19:00 - 20:00Dinner at Harnack House
Wednesday, August 20
9:00 - 9:35Alexej BagretsElectron Transport at the Molecular Scale within FHI-aims
9:35 - 10:10Björn BieniekHDF5 and ESP-Charges in FHI-aims
10:10 - 10:45Ville HavuFinding the Ground State: Mixing and Preconditioning
10:45 - 11:15Coffee break
11:15 - 11:50Thomas KörzdörferG0W0 Calculations based on Non-empirically Tuned Long-range Corrected Hybrid Functionals
11:50 - 12:25Mariana RossiPath Integral Molecular Dynamics for Nuclear Static and Dynamical Properties: The i-PI/FHI-aims Interface
12:25 - 14:00Lunch at Harnack House
14:00 - 16:00Track 1PI-MD Tutorial (M. Rossi) Tutorial-PIMD.pdf
14:00 - 15:00Track 2Hands-on Discussions on Hybrid functionals
15:00 - 16:00Track 2Hands-on Discussions on exchange and correlation beyond DFT
16:00 - 22:00Excursion and dinner
Thursday, August 21
9:00 - 9:35Alex TkatchenkoFrom Dispersion Interactions to Farsighted Electron Correlation – A Unified Approach Based on Atomic Response Functions
9:35 - 10:10Graeme HenkelmannUsing Density Functional Theory to Model Transition States and Long Time Scale Dynamics
10:10 - 10:45Christian CarbognoThermal Conductivity Simulations: Achieving Time and Size Convergence
10:45 - 11:15Coffee break
11:15 - 11:50Honghui ShangDensity-functional Perturbation Theory for Lattice Dynamics in FHI-aims
11:50 - 12:25Carsten BaldaufStructure and Dynamics of Peptide Foldamers from First Principles
12:25 - 14:00Lunch at Harnack House
14:00 - 14:35Saswata BhattacharyaProperty based Cascade Genetic Algorithm Implementation for Efficient Scanning of (TiO2)n clusters: Structure Matters more than Size
14:35 - 17:00Track 1GA Tutorial (A. Supady and S. Bhattacharya) Hands_on_GA_clusters.pdf
14:35 - 16:00Track 2Hands-on Discussions on efficiency and scaling
16:00 - 17:00Track 2Hands-on Discussions on SCF stability(Topics t.b.a.)
17:00 - 19:00Poster session
19:00 - 20:00Dinner at Harnack House
20:00 - 21:00Track 2Hands-on Discussions on wrappers, new directions, and implicit solvent
Friday, August 22
9:00 - 9:35Arvid IhrigLocalized Resolution of Identity: Accurate and Efficient Evaluation of the Coulomb Operator for Advanced Electronic Structure Methods Ihrig_users_and_developers.pdf
9:35 - 10:10Xinguo RenImplementation of Periodic RPA and GW with Numerical Atomic Orbitals
10:10 - 10:45Igor Ying ZhangAssessment of Density Functionals in FHI-aims: Searching for the Next-generation Density Functional with a Broader Application
10:45 - 11:15Coffee break
11:15 - 11:50Fabio CarusoSelf-consistent Many-body Approaches in FHI-aims
11:50 - 12:25Matthias SchefflerBig Data of Materials Science from First Principles – Critical Next Steps
12:25 - 12:35The organizersClosing remarks
12:35 - 14:00Lunch at Harnack House