WIEN2011 Workshop Program

WEIN id

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