PROJECTS
Entwicklung eines additiven,
korrigierenden Potentials für Charge-Transfer Zustände
in zeitabhängiger Dichtefunktionaltheorie
PRINCIPAL INVESTIGATOR
 |
PD Dr.
Anderas Dreuw Johann Wolfgang Goethe-Universität Frankfurt am Main Institut für Physikalische und Theoretische Chemie Max von Laue-Straße 7 |
PROJECT RESEARCH ASSISTANT
ABSTRACT
Within the last ten years, time-dependent density functional theory (TDDFT)
has become one of the most popular methods for the calculation of excited
states of medium-sized and large molecules, because it exhibits a
remarkable accuracy for typical, experimentally observable excited states at
a comparably low computational cost. However, excited states with chargetransfer
(CT) character are described only very poorly with TDDFT limiting its
general applicability substantially. The goal of the proposed project is the
development of a corrective, additive, long-range potential for an improved
description of CT excited states in TDDFT. The key idea is an inclusion of
exact Hartree-Fock exchange at long range in combination with a distantdependent
energy shift such that the short-range properties of typical
exchange-correlation (xc) potentials remain unchanged. Thereby a tedious
re-fitting of standard xc-potential can be avoided, which makes our corrective
potential universally applicable. The resulting ease of implementation into
existing quantum chemistry program packages, will potentially lead to wide
application and broad acceptance in the theoretical chemistry community.
069/79829441
069/79829709