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Journal of Chemical Physics / Volume 120 / Issue 4 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 120, 1674 (2004); doi:10.1063/1.1635798 (19 pages)

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

M. Wanko1, M. Garavelli2, F. Bernardi2, T. A. Niehaus1,3, T. Frauenheim1, and M. Elstner1,3

1Department of Theoretical Physics, University of Paderborn, D-33098 Paderborn, Germany
2Dipartimento di Chimica “G. Ciamician,” Universita’ degli Studi di Bologna, I-40126 Bologna, Italy
3German Cancer Research Center, Department of Molecular Biophysics, D-60120 Heidelberg, Germany

(Received 28 July 2003; accepted 31 October 2003)

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. © 2004 American Institute of Physics.

© 2004 American Institute of Physics

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KEYWORDS and PACS

Keywords

organic compounds, density functional theory, potential energy surfaces, excited states, isomerisation, bond lengths

PACS

  • 31.50.Df

    Potential energy surfaces for excited electronic states

  • 31.15.E-

    Density-functional theory

  • 31.15.vj

    Electron correlation calculations for atoms and ions: excited states

ARTICLE DATA

Permalink
http://link.aip.org/link/doi/10.1063/1.1635798

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

Publisher:

$abstract.society.value is a Member of CrossRef American Institute of Physics

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