University of HeidelbergInterdisciplinary Center for Scientific Computing


Theoretical/Quantum Chemistry

Group of PD Dr. Markus Pernpointner


Institute of Physical Chemistry
Theoretical Chemistry Group Heidelberg









Research Fields and Collaborations


Current Research Fields


  • Calculation of primary photochemical processes, application to organic light-emitting diodes (OLEDs)
    • Development and implementation of the relativistic polarization propagator for the description of electronic excitation processes in heavy systems
    • Approximation-free treatment of spin-orbit effects in electronic excitations occurring on heavy centers
    • Calculation of ligand and environment effects on triplet emitters based on Ir(III) and Pt(II) central metals

  • Theoretical Organic Chemistry
    • Computation of reaction profiles in organic chemistry by application of ab initio and DFT-based methods
    • Theoretical efficiency analysis and modeling of gold- and platinum catalysts
    • Implementation of methods for bonding theory and electron density based interpretations of transition metal complexes into the relativistic DIRAC program package

  • Relativistic Quantum Chemistry - Methods and Application

    • Development and implementation of relativistic propagators
    • Calculation of photodetachment spectra and fragmentation processes in stable dianionic metal/halide complexes
    • Calculation of electron emission spectra in noble gas clusters after high-energy ionization
    • Relativistic Jahn-Teller and Renner-Teller effect
    • Parallelization of relativistic ab initio program packages (coupled cluster)
    • Development of efficient Lanczos and Davidson diagonalization packages


Current Collaborations


  • N. V. Kryzhevoi (theory), A. I. Kuleff (theory, both Heidelberg):
    Calculation of charge migration processes after core ionization in molecules. 9
  • J. Mathias Weber (experiment; JILA in Boulder, Colorado):
    Theoretical description of electron detachment and fragmentation spectra in MX62- (M=Pt, X=F, Cl, Br)4
  • M. Motzkus (experiment), A. Dreuw (theory; both Heideberg):
    Theoretical calculations of coumarin systems, photochemistry, dynamics of excited states1,2
  • V. Averbukh (theory, London), P. Kolorenc (theory, Prague):
    Development of efficient schemes for iterative Lanczos and Davidson diagonalizers for very large matrices 6






Last updated 21.12.2016. © Copyright University Heidelberg. Publishing Information.