Excitation energies from time-dependent density functional theory with accurate exchange-correlation potentials

Published

Journal Article

We have applied two of our recently developed methods for calculating accurate Kohn-Sham potentials, namely direct optimization of non-interacting kinetic energy of a known electron density and the asymptotic correction of approximate exchange-correlation potentials, to the calculation of excitation energies within time-dependent density functional theory. Our asymptotic correction method is found not to be adequate in improving Rydberg state results, probably because the potential is still affected by the approximate energy functional due to the variational nature of the method. However, Kohn-Sham potentials calculated from coupled cluster singles and doubles densities give excellent results for the He and Be atoms, and consistently much improved results for molecules. © 2005 Taylor & Francis Group Ltd.

Full Text

Duke Authors

Cited Authors

  • Wu, Q; Cohen, AJ; Yang, W

Published Date

  • March 20, 2005

Published In

Volume / Issue

  • 103 / 6-8

Start / End Page

  • 711 - 717

Electronic International Standard Serial Number (EISSN)

  • 1362-3028

International Standard Serial Number (ISSN)

  • 0026-8976

Digital Object Identifier (DOI)

  • 10.1080/0026897051234267

Citation Source

  • Scopus