WEIN Workshop
WIEN2011 Workshop Program
Invited Speakers
Claudia Ambrosch-Draxl (University of Graz, Austria)
Peter Blaha (Technical University of Vienna, Austria)
Laurence Marks (Northwestern University)
Xavier Rocquefelte (Universite De Nantes, France)
Jorge Sofo (Pennsylvania State University)
Karlheinz Schwarz (Technical University of Vienna, Austria)
Program
Day I: Tuesday, June 28 |
|
Time |
Activity |
| 8:00-8:45 | Registration |
| 8:45-9:00 | J. Sofo (Penn State): Welcome |
| 9:00-10:00 | K. Schwarz (TU Wien): Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method |
| 10:00-10:30 | Coffee Break |
| 10:30-12:00 | P. Blaha (TU Wien): An overview of the new WIEN2k package. |
| 12:00-13:00 | Lunch |
| 13:00-15:30 | Exercise I: Getting started, struct file, init, scf, charge density, DOS, bands. |
| 15:30-16:00 | Coffee Break |
| 16:00-16:30 | P. Blaha (TU Wien): Volume optimization, advanced GGA, hyperfine, QTL, AIM |
| 16:30-17:30 | Exercise II: Volume optimization. |
Day II: Wednesday, June 29 |
|
Time |
Activity |
9:00-10:00
|
L. Marks (North Western Chicago): Forces, structure optimization, supercells, surfaces, phonons. |
| 10:00-10:30 | Coffee Break (Group picture will be taken outside of Hammond Bldg.) |
| 10:30-11:00 | K. Schwarz (TU Wien): Magnetism (FM, FSM, AFM). |
| 11:00-12:00 | Exercise III: Structure optimization. |
| 12:00-13:00 | Lunch |
| 13:00-14:00 | P. Wissgott (TU Wien): LDA+U, Hybrid-DFT, Wannier functions, DMFT |
| 14:00-15:30 | Exercise IV: Magnetism, LDA+U, Wannier. |
| 15:30-16:00 | Coffee Break |
| 16:00-17:30 | Lab I: Work on personal or suggested project. |
Day III: Thursday, June 30 |
|
Time |
Activity |
| 9:00-10:00 | C. Ambrosch-Draxl (U. Leoben): Optical Properties of solids with WIEN2k, XMCD, BSE. |
| 10:00-10:30 | Coffee Break |
| 10:30-11:00 | P. Blaha (TU Wien): Core-level spectra (XSPEC, ELNES). |
| 11:00-12:00 | Exercise V: Optic |
| 12:00-13:00 | Lunch |
| 13:00-14:00 | X.Rocquefelte (Nantes): Relativistic effects, non-collinear magnetism (NCM) |
| 14:00-15:30 | Exercise VI: Spin-orbit, core-level spectra (XSPEC, ELNES). |
| 15:30-16:00 | Coffee Break |
| 16:00-17:30 | Lab II: Work on personal or suggested project. |
| begin 19:00 | Conference Dinner: Days Inn Penn State |
Day IV: Friday, July 1 |
|
Time |
Activity |
| 9:00-9:30 | K. Schwarz (TU Wien): Large scale applications with WIEN2k |
| 9:30-10:00 | C. Ambrosch-Draxl (U. Leoben): Cluster Expansions (ATAT@Wien2k) |
| 10:00-10:30 | Coffee Break |
| 10:30-11:15 | P. Blaha (TU Wien): Installation of WIEN2k, parallelization |
| 11:15-12:00 | X.Rocquefelte (Nantes): Photovoltaic |
| 12:00-13:00 | Lunch |
| 13:00-14:00 | Lab III: Work on personal or suggested project. |
| 14:00-15:00 | Posters + Coffee: Discussion on the posters presented. |
| 15:00-16:00 | Round table: General discussion on WIEN2k. C. Ambrosch-Draxl, P. Blaha, L. Marks, X. Rocquefelte, K. Schwarz, and J. Sofo |
Contact Information
Donna Lucas
Workshop Coordinator
The Pennsylvania State University
Materials Research Institute
280 MRL Bldg.
University Park PA 16802
dzm4@psu.edu
(tel) +1-814-865-1656
(fax) +1-814-865-2326