Project Details
Projekt
Entwicklung eines additiven, korrigierenden Potentials für Charge-Transfer-Zustände in zeitabhängiger Dichtefunktionaltheorie
Applicant
Professor Dr. Andreas Dreuw
Subject Area
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
from 2007 to 2013
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 56439979
Within the last ten years, time-dependent density functional theory (TDDF) 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 charge-transfer (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 distant-dependent 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.
DFG Programme
Priority Programmes
