Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory
Bleiziffer P, Heßelmann A, Umrigar CJ, Görling A (2013)
Publication Type: Journal article, Original article
Publication year: 2013
Journal
Original Authors: Bleiziffer P., Heßelmann A., Umrigar C.J., Görling A.
Publisher: American Physical Society
Book Volume: 88
Article Number: 042513
Journal Issue: 4
DOI: 10.1103/PhysRevA.88.042513
Abstract
Time-dependent density-functional methods are used to compute excitation energies and, via the adiabatic-connection fluctuation-dissipation theorem, ground-state correlation energies of atoms, ions, and the H molecule at various bond lengths. Various exchange-correlation potentials v and exchange-correlation kernels f are tested. Accurate exchange-correlation potentials are found to be essential for getting accurate energies. Methods employing in the Kohn-Sham self-consistency process the exact local Kohn-Sham exchange potential while neglecting completely the correlation potential lead to better excitation and correlation energies than methods with exchange-correlation potentials within the local density approximation or the generalized gradient approximation. Taking into account the exact exchange-correlation potential and thus the exact Kohn-Sham potential further improves excitation and correlation energies. © 2013 American Physical Society.
Authors with CRIS profile
Patrick Bleiziffer
Lehrstuhl für Theoretische Chemie
Andreas Heßelmann
Lehrstuhl für Theoretische Chemie
Andreas Görling
Lehrstuhl für Theoretische Chemie
Additional Organisation(s)
Involved external institutions
United States (USA) (US)How to cite
APA:
Bleiziffer, P., Heßelmann, A., Umrigar, C.J., & Görling, A. (2013). Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory. Physical Review A, 88(4). https://doi.org/10.1103/PhysRevA.88.042513
MLA:
Bleiziffer, Patrick, et al. "Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory." Physical Review A 88.4 (2013).
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