Density Functional Theory and Beyond
with Numeric Atom-Centered Orbitals

FHI-aims Developers' and Users' Meeting - August 28-31, 2012
Organized by Fritz Haber Institute, CECAM-mm1p, and CECAM-SCM
Location: Free University Berlin

Workshop program

The workshop booklet can be downloaded HERE! (last update: Sunday, 26 August, 2012)

Some speakers have kindly agreed to make their presentations available online in pdf format. Please follow the links in the program below.

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.
Poster numbers, titles, and presenters can be found on a separate page: Poster Session

Hands-On Discussions and tutorials: In these afternoon sessions, we bring participants together in small or large 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 a more prepared "tutorial" on each afternoon, in parallel with (as one group of) the Hands-On Discussion. Through the Hands-On Discussions, we hope to foster the direct communication between the participants as much as possible, allowing us to develop practical answers that would not be possible within a conventional, prepared and formalized "talk / discussion" format.

The talks will be held in the (larger) lecture space of the Computer Science Department at Free University, Berlin.

The Hands-On Discussions will be held in groups in the terminal room 0.30 and in the seminar room 0.31 of the Mathematics Institute at Free University Berlin. Both locations are within two minutes' walk from one another.

Lunches will be arranged at the Cafeteria ("Mensa") of the Free University.

Dinners on Tuesday and Thursday will be arranged at the Galileo restaurant, located in the same building as the Free University Cafeteria. Wednesday's dinner is part of a separate schedule, in one of the most beautiful waterfront areas of Berlin.

See the "Locations" page for a map.

Tuesday, August 28, 2012

10:00-11:00Mathematics Institute (Foyer) Registration
11:00-11:15Lecture theatre (CS) Introductory remarks
11:15-11:50Lecture theatre (CS) Volker Blum (FHI Berlin): State of FHI-aims [abstract] [presentation]
11:50-12:25Lecture theatre (CS) Sergey Levchenko (FHI Berlin): Hartree-Fock and hybrid functionals, periodic: Implementation and application to defects in doped MgO [abstract]
12:30-14:00FU Cafeteria ("Mensa") Lunch
14:00-14:35Lecture theatre (CS) Jörg Meyer (TU Munich): Phonons, FHI-aims, and the phonopy framework [presentation]
14:35-18:00Mathematics Institute
Rooms 0.30 and 0.31
Tutorial: Jörg Meyer (TU Munich), Christian Carbogno (UC Santa Barbara): FHI-aims, phonopy, and heat transport [presentation]
and (parallel) Hands-On Discussion
18:30-20:00Galileo Restaurant Dinner
20:00-22:00Mathematics Institute (Foyer) Poster Session (all contributed abstracts)

Wednesday, August 29, 2012

09:00-09:35Lecture theatre (CS) Bruno Lang (BU Wuppertal): Eigenvalue solvers - the ELPA project and beyond [abstract][presentation]
09:35-10:10Lecture theatre (CS) Paula Havu (Espoo, Finland): Graphane on SiOx, transport in FHI-aims [abstract] [presentation]
10:10-10:45Lecture theatre (CS) Alexej Bagrets (KIT, Karlsruhe): Electron transport through molecular junctions and FHI-aims [abstract] [presentation]
10:45-11:15Mathematics Institute (Foyer) Coffee break
11:15-11:50Lecture theatre (CS) Xinguo Ren (FHI Berlin): Beyond RPA and GW: renormalizated second-order perturbation theory for ground-state and excited-state calculations [abstract] [presentation]
11:50-12:25Lecture theatre (CS) Fabio Caruso (FHI Berlin): Self-consistent GW in FHI-aims [abstract] [presentation]
12:30-14:00FU Cafeteria ("Mensa") Lunch
14:00-16:00Mathematics Institute
Rooms 0.30 and 0.31
Tutorial: Alexej Bagrets (KIT, Karlsruhe): The aitranss transport framework [tutorial materials]
and (parallel) Hands-On Discussion
16:00-"late" Berlin Conference outing incl. Dinner (see separate schedule)

Thursday, August 30, 2012

09:00-09:35Lecture theatre (CS) Christian Carbogno (UC Santa Barbara): Heat transport from first principles in FHI-aims [abstract]
09:35-10:10Lecture theatre (CS) Mariana Rossi (FHI Berlin): Ab initio molecular dynamics for biomolecular spectroscopy [abstract] [presentation]
10:10-10:45Lecture theatre (CS) Davide Branduardi (MPI of Biophysics, Frankfurt): The PLUMED plugin and free energy methods in electronic structure calculations [abstract] [presentation]
10:45-11:15Mathematics Institute (Foyer) Coffee break
11:15-11:50Lecture theatre (CS) Karsten Reuter (TU Munich): FHI-aims becomes embedded - QM/Me and water splitting [abstract] [presentation]
11:50-12:25Lecture theatre (CS) Scott Woodley (UCL, London): Structure prediction and solid solutions with evolutionary algorithms [abstract]
12:30-14:00FU Cafeteria ("Mensa") Lunch
14:00-18:00Mathematics Institute
Rooms 0.30 and 0.31
Tutorial: Davide Branduardi (MPI for Biophysics, Frankfurt) and Luca Ghiringhelli (FHI Berlin): PLUMED and FHI-aims [tutorial materials]
and (parallel) Hands-On Discussion
18:30-20:00Galileo Restaurant Dinner

Friday, August 31, 2012

09:00-09:35Lecture theatre (CS) Noa Marom (UT Austin): Keeping supercomputers busy - configuration space exploration and GW calculations [abstract]
09:35-10:10Lecture theatre (CS) Igor Ying Zhang (FHI Berlin): Development of the XYG3-type doubly-hybrid functionals [abstract]
10:10-10:45Lecture theatre (CS) Eduardo Fabiano (NNL, Lecce): Non-empirical semilocal functionals for improved performance in quantum chemistry and materials science [abstract] [presentation]
10:45-11:15Mathematics Institute (Foyer) Coffee break
11:15-11:50Lecture theatre (CS) Ken Jordan (University of Pittsburgh): Exploring intermolecular correlation with SAPT, vdW-corrected DFT, and diffusion Monte Carlo methods [abstract]
11:50-12:25Lecture theatre (CS) Alexandre Tkatchenko (FHI Berlin): Van der Waals formalisms for molecules and condensed matter [abstract]
12:25-12:30Lecture theatre (CS) Closing Remarks
12:30-14:00FU Cafeteria ("Mensa") Lunch and End of Workshop