PROJECTS

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

PRINCIPAL INVESTIGATOR

Prof. Dr. Andreas Görling Universität Bonn Theoretische Chemie Wegelerstraße 12 D - 53115 Bonn 0228/73-3839 0228/73-9066 goerling@thch.uni-bonn.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

A new approach to describe excited states and optical properties of molecules based on time-dependent density-functional theory (TDDFT) shall be developed, implemented, and applied. By developing and using better approximations for the unknown exchange-correlation kernel, the key quantity in TDDFT, electronic correlation effects in 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 approximate exchange-correlation kernels are derived using concepts from the optimal potential method which lead to orbital-dependent functionals. Combination with a recently developed effective exact exchange Kohn-Sham method for the calculation of orbitals and eigenvalues, the input data of TDDFT methods, shall lead to a generally applicable approach for an efficient yet accurate calculation of excitation spectra of molecules of medium to large size.