PROJECTS

Concepts from the optimized potential method and orbital-dependent kernels in time-dependent density-functional theory

PRINCIPAL INVESTIGATOR

Prof. Dr. Andreas Görling Friedrich-Alexander-Universität Erlangen-Nuernberg Physikalische und Theoretische Chemie Egerlandstr. 3 D - 91058 Erlangen +49(0) 9131 8528595 +49(0) 9131 8527736 goerling@chemie.uni-erlangen.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

The implementation of a new method to describe excited electronic states and optical properties of molecules based on time-dependent density-functional theory (TDDFT) shall be finished. The new method in contrast to conventional TDDFT methods does not rely on the adiabatic local density or adiabatic generalized gradient approximations for the exchange-correlation kernel, the key quantity in TDDFT. Instead the full frequency-dependent and nonlocal exact-exchange kernel is constructed and used. Due to the fundamentally different orbital-dependent kernel not only exchange but also correlation effects in electronic excitation processes shall be described more accurately and known deficiencies of present TDDFT methods in the description of charge transfer excitations, and of excitations in long conjugated chain-like molecules shall be overcome. By combining the new TDDFT method with a recently presented effective exact exchange Kohn-Sham method for the calculation of orbitals and eigenvalues, the input data of TDDFT methods, a generally applicable approach shall be developed for an efficient yet accurate calculation of excitation spectra of molecules of medium to large size.