A global investigation of excited state surfaces within time-dependent density-functional response theory

• DOI: 10.1063/1.1635798
• Publication Date: 2004-01-25T04:12:46Z
• Authors: M. Wanko; M. Garavelli; F. Bernardi; T. A. Niehaus; T. Frauenheim; M. Elstner
• Keywords: 0103 physical sciences; 01 natural sciences

This work investigates the capability of time-dependent density functional response theory to describe excited state potential energy surfaces of conjugated organic molecules. Applications to linear polyenes, aromatic systems, and the protonated Schiff base of retinal demonstrate the scope of currently used exchange-correlation functionals as local, adiabatic approximations to time-dependent Kohn–Sham theory. The results are compared to experimental and ab initio data of various kinds to attain a critical analysis of common problems concerning charge transfer and long range (nondynamic) correlation effects. This analysis goes beyond a local investigation of electronic properties and incorporates a global view of the excited state potential energy surfaces.