Computational Quantum Chemistry Group - Home of WIEN2k

Ao. Univ. Prof. Dr. techn. Peter Blaha
Univ. Prof. i. R. Dr. phil. Karlheinz Schwarz

Institut für Materialchemie, Technische Universität Wien
Getreidemarkt 9/165-TC, A-1060 Wien, Austria
Tel: +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

Forschungsarbeit

• 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

Mitarbeiter

• 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
• Ehemalige Mitarbeiter  » Details
• Kooperationen » Details

Konferenzen

• Planneralm 2013 »  Details
• 20th WIEN2k workshop at Penn State University (State College, USA) »  Details
• Frühere Konferenzen »  Details

Publikationen 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 L_2,3 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)

Alle Publikationen:

• 2013, 2012, 2011, 2010, 2009, 2008, 2007, 2006, 2005, 2004, 2003, 2002, 2001, 2000, 1999, 1998, 1997, 1996, 1995, 1994

Präsentationen:

• 2013, 2012, 2011, 2010, 2009, 2008, 2007, 2006, 2005, 2004