Main research topics

On contrary to the common believe, the available density functionals are far from prefect. The main research focus is currently on improving the present density functionals by a more accurate inclusion of exchange (exact exchange) and correlation (random phase approximation to the correlation), and improving the scaling from cubic with system size to quadratic. This work is supported by the FWF within the START award.








  • Development of methods for ab-initio electronic-structure, total-energy and molecular-dynamics calculations based on plane-wave basis sets:
    Vienna ab-initio simulation package. 
    Further extension and functionalization of VASP towards hybrid functionals, exact exchange methods, MP2, non-perturbative inclusion of correlation (adiabatic connection fluctuation-dissipation theorem, random phase approximation, coupled cluster theory), OEP-EXX, GW, linear response, embedding and finite elements.
  • Surface physics and catalysis:
    Investigation of ultrathin oxide films on metal surfaces. Automatic procedures for the search of the configuration space including genetic algorithms and accelerated molecular dynamics schemes. Systematic investigations of the oxidation of low index and stepped metal substrates, investigation of oxidation reactions.
  • Magnetism:
    Improved description of magnetic systems by post-DFT methods, including exact exchange, OEP-EXX and GW. Application to nano-structured magnetic oxides and metallic nano-structures.
  • Dynamical and optical properties of solids:
    Tools for the automatic determination of dynamic properties of solids using finite differences and linear response