Computational Quantum Chemistry Group - Home of WIEN2k
Ao. Univ. Prof. Dr. techn. Peter Blaha
Univ. Prof. i. R. Dr. phil. Karlheinz Schwarz
Institute of Materials Chemistry, Vienna University of Technology
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
Phone: +43 1 58801 15670 Fax: +43 1 58801 15698
pblaha@theochem.tuwien.ac.at, kschwarz@theochem.tuwien.ac.at
http://www.imc.tuwien.ac.at
Research
- WIEN2k (APW+lo program package) » Details
- The Nanomesh Project » original project; Au on the nanomesh
- SFB F-41, "ViCoM": Electronic Structure of Solids, Surfaces and Nanostructures (Exchange and correlation in solids);» Details
- Magnetism in Solids and Compounds » Details
- Parallel and Grid Computing (SFB AURORA and Austrian Grid) » Details
Staff
- Prof. Dr. Peter Blaha
- Prof. i.R. Dr. Karlheinz Schwarz
- Dr. Robert Laskowski
- Dipl.-Ing. David Koller
- Mag. Ferenc Karsai
- Mag. Rukan Kosak
- BSc. Hermine Schmidtbauer
- MSc. Eamon McDermott
- BSc. Nabil Al-Sayed
- Former Staff » Details
- Collaborations » Details
Conferences
- Planneralm 2013 » Details
- 20th WIEN2k workshop at Penn State University (State College, USA) » Details
- Former Conferences » Details
Publication Highlights:
- Origin of NMR shielding in fluorides, Physical Review B 85, 245117 (2012)
- Spin-State Crossover and Hyperfine Interactions of Ferric Iron in MgSiO3 Perovskite , Physical Review Letters 106, 118501 (2011)
- Understanding the L2,3 x-ray absorption spectra of early 3d transition elements , Physical Review B 82, 205105 (2010)
- Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential , Physical Review Letters 102, 226401 (2009)
- Surface Trapping of Atoms and Molecules with Dipole Rings , Science 319, 1824 (2008)
- Single-Layer Model of the Hexagonal Boron Nitride nanomesh on the Rh(111) surface , Physical Review Letters 98, 106802 (2007)
- The interface between silicon and a high-k oxide , Nature 427, 53 (2004)
All Publications:
- 2013, 2012, 2011, 2010, 2009, 2008, 2007, 2006, 2005, 2004, 2003, 2002, 2001, 2000, 1999, 1998, 1997, 1996, 1995, 1994