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Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory

Cornell Affiliated Author(s)

Author

P. Bleiziffer
A. Heßelmann
C. Umrigar
Andreas Görling

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 H2 molecule at various bond lengths. Various exchange-correlation potentials vxc and exchange-correlation kernels fxc 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.

Date Published

Journal

Physical Review A - Atomic, Molecular, and Optical Physics

Volume

88

Issue

4

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84886778173&doi=10.1103%2fPhysRevA.88.042513&partnerID=40&md5=c6d6aab317328348a2d9be5ef63afef2

DOI

10.1103/PhysRevA.88.042513

Group (Lab)

Cyrus Umrigar Group

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