

Research Fields and Collaborations
Current Research Fields
 Calculation of primary photochemical processes, application to organic lightemitting diodes (OLEDs)
 Development and implementation of the relativistic polarization propagator for the description of electronic excitation processes in heavy systems
 Approximationfree treatment of spinorbit 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 DFTbased 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 highenergy ionization
 Relativistic JahnTeller and RennerTeller 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 MX_{6}^{2} (M=Pt, X=F, Cl, Br)^{4}
 M. Motzkus (experiment), A. Dreuw (theory; both Heideberg):
Theoretical calculations of coumarin systems, photochemistry, dynamics
of excited states^{1,2}
 V. Averbukh (theory, London), P. Kolorenc (theory, Prague):
Development of efficient schemes for iterative Lanczos and Davidson diagonalizers for very large matrices
^{6}

