A global investigation of excited state surfaces within time-dependent density-functional response theory
作者： M. Wanko , M. Garavelli , F. Bernardi , T. A. Niehaus , T. Frauenheim
DOI: 10.1063/1.1635798
关键词: Charge (physics) 、 Molecular physics 、 Chemistry 、 Adiabatic process 、 Density functional theory 、 Range (particle radiation) 、 Ab initio 、 Work (thermodynamics) 、 Potential energy 、 Atomic physics 、 Excited state 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: This work investigates the capability of time-dependent density functional response theory to describe excited state potential energy surfaces conjugated organic molecules. Applications linear polyenes, aromatic systems, and protonated Schiff base retinal demonstrate scope currently used exchange-correlation functionals as local, adiabatic approximations Kohn-Sham theory. The results are compared experimental ab initio data various kinds attain a critical analysis common problems concerning charge transfer long range (nondynamic) correlation effects. goes beyond local investigation electronic properties incorporates global view surfaces.
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