PROJECTS

PRINCIPAL INVESTIGATOR

Prof. Dr. Christoph van Wüllen Technische Universität Berlin Institut für Chemie Str. d. 17. Juni 135 D-10623 Berlin +49 (0) 30 314 27870 +49 (0) 30 314 23727 christoph.vanwullen@tu-berlin.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

In the chemistry of heavy and superheavy element compounds, the influence of spin-orbit coupling is so strong that one has to go beyond one-component (scalar-relativistic) approximations. Since the so-called “fully relativistic” four-component methods are still (much) too expensive for routine applications, the objective of this project is the development of two-component approaches whose computational effort is comparable to scalar-relativistic methods but whose accuracy so good that four-component results can be duplicated. We are mainly interested in two-component density functional and Hartree-Fock methods since these can applied to large molecules. In this funding period, we want to develop (a) methods for the geometry optimization of large molecules using two-component effective core potentials and (b) two-component time-dependent density functional methods for the calculation of electronic excitation energies, taking spin-orbit coupling into account.