Charge-transfer excitation energies with a time-dependent density-functional method suitable for orbital-dependent exchange-correlation kernels

Heßelmann A, Ipatov A, Görling A (2009)


Publication Type: Journal article, Original article

Publication year: 2009

Journal

Original Authors: Heßelmann A., Ipatov A., Görling A.

Publisher: American Physical Society

Book Volume: 80

Article Number: 012507

Journal Issue: 1

DOI: 10.1103/PhysRevA.80.012507

Abstract

A time-dependent density-functional (TDDFT) response equation for the effective Kohn-Sham potential instead of the electron densities is presented that enables the use of orbital-dependent exchange-correlation kernels. In combination with the frequency-dependent exact-exchange kernel the present approach describes long-range charge-transfer excitations qualitatively correct in contrast to standard TDDFT methods, as shown by formal analysis and applications to molecular systems. Even charge-transfer excitations obtained with the adiabatic frequency-independent exact-exchange kernel exhibit a long-range dependence with the distance of the charge transfer, which, however, is too weak by a factor of 2. This indicates that it is not the frequency dependence of the kernel alone that leads to a correct description of charge-transfer excitations. © 2009 The American Physical Society.

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APA:

Heßelmann, A., Ipatov, A., & Görling, A. (2009). Charge-transfer excitation energies with a time-dependent density-functional method suitable for orbital-dependent exchange-correlation kernels. Physical Review A, 80(1). https://dx.doi.org/10.1103/PhysRevA.80.012507

MLA:

Heßelmann, Andreas, Andrey Ipatov, and Andreas Görling. "Charge-transfer excitation energies with a time-dependent density-functional method suitable for orbital-dependent exchange-correlation kernels." Physical Review A 80.1 (2009).

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