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-Nürnberg Institut für Physikalische und Theoretische Chemie Egerlandstraße 3 |
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) and an accompanying construction and balancing
scheme for the involved basis sets 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. The
new TDDFT method shall be combined with a new exact-exchange Kohn-
Sham method developed in the current funding period of the project for the
calculation of orbitals, eigenvalues, and Kohn-Sham exchange potentials,
the input data for the new TDDFT method. With this combination a generally
applicable approach shall be developed for an efficient yet accurate
calculation of excitation spectra of molecules of medium to large size.
09131/8527766
09131/8527736