SFB F4107 ViCoM: Project: Electronic structure of solids, surfaces and nanostructures

01.06.2010 - 31.12.2014
Research funding project
We plan to develop and implement advanced DFT-based methods into our WIEN2k computer program and test and apply it to various problems. Specifically we will ¿ develop and test new semi-local functionals (GGA¿s and meta-GGA¿s with improved energetics), XC-potentials (band gaps in semiconductors) and hybrid functionals which can be applied equally well in metals and insulators ¿ use BSE (and/or GW) for core-hole effects in XANES/ELNES spectroscopy or in alkali halides for comparison with quantum chemistry methods ¿ collaborate in the development of DFT+DMFT for correlated systems ¿ develop a module for the calculation of NMR chemical shifts ¿ study complex magnetic and highly correlated materials (including non-collinear magnetism and magnetic anisotropies ¿ large-scale problems (e.g. nanostructures or disordered phases), where multi-scale methods are highly desirable. This includes parameters for TB methods, or studying disorder using cluster expansions and Monte Carlo methods ¿ prediction of the structure of surfaces and interfaces of complex oxides (in particular oxides used in catalysis); use of genetic algorithms

People

Project leader

Project personnel

Institute

Grant funds

  • FWF - Österr. Wissenschaftsfonds (National) Austrian Science Fund (FWF)

Research focus

  • Structure-Property Relationsship: 25%
  • Quantum Modeling and Simulation: 25%
  • Computational Materials Science: 25%
  • Surfaces and Interfaces: 25%

Keywords

GermanEnglish
DichtefunktionaltheorieDensity Functional Theory
FestkörpersimulationenSimulation of solids
APWAPW
BSEBSE
NMR shiftsNMR shifts

Publications