Main research topics

 

My group develops first principles methods for materials sciences. First principles means that no parameters whatsoever are used in the simulations, which is achieved by solving the many body Schrödinger equation. Current research focuses on novel Monte Carlo methods for electrons and the combination of machine learning with first principles methods. Furthermore the developed methods are applied to diverse materials with the focus being on surfaces and energy materials.

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