Weimer M, Della Sala F, Görling A (2003)
Publication Type: Journal article, Original article
Publication year: 2003
Original Authors: Weimer M., Della Sala F., Görling A.
Publisher: Elsevier
Book Volume: 372
Pages Range: 538-547
DOI: 10.1016/S0009-2614(03)00439-1
Kohn-Sham calculations of small anions with the localized Hartree-Fock (LHF) method, a recently developed effective exact exchange Kohn-Sham (KS) method, are presented. In contrast to conventional KS methods employing density-functionals from the local density or from generalized gradient approximations, the LHF approach yields bound anions, and thus, is found to be suitable for the treatment of anions. The superiority of the LHF method over conventional KS approaches originates in the fact that the former, in contrast to the latter, is free of Coulomb self-interaction. This is demonstrated by a discussion of the involved exchange and effective KS potentials. © 2003 Elsevier Science B.V. All rights reserved.
APA:
Weimer, M., Della Sala, F., & Görling, A. (2003). The Kohn-Sham treatment of anions via the localized Hartree-Fock method. Chemical Physics Letters, 372, 538-547. https://doi.org/10.1016/S0009-2614(03)00439-1
MLA:
Weimer, Martin, Fabio Della Sala, and Andreas Görling. "The Kohn-Sham treatment of anions via the localized Hartree-Fock method." Chemical Physics Letters 372 (2003): 538-547.
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