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.

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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://dx.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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