The asymptotic region of the Kohn-Sham exchange potential in molecules
Della Sala F, Görling A (2002)
Publication Type: Journal article, Original article
Publication year: 2002
Journal
Original Authors: Della Sala F., Görling A.
Publisher: American Institute of Physics (AIP)
Book Volume: 116
Pages Range: 5374-5388
Journal Issue: 13
DOI: 10.1063/1.1453958
Abstract
The Kohn-Sham (KS) exchange potential of molecules was shown to approach different asymptotic values far from the system depending on the direction from the center of molecules. The method was based on an asymptotic continuation of KS orbitals. Results showed that different asymptotic limits of the KS exchange potential led to strong anisotropies and to barrier well structures in the near-asymptotic region which can strongly affected energetically higher unoccupied KS orbitals.
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APA:
Della Sala, F., & Görling, A. (2002). The asymptotic region of the Kohn-Sham exchange potential in molecules. Journal of Chemical Physics, 116(13), 5374-5388. https://dx.doi.org/10.1063/1.1453958
MLA:
Della Sala, Fabio, and Andreas Görling. "The asymptotic region of the Kohn-Sham exchange potential in molecules." Journal of Chemical Physics 116.13 (2002): 5374-5388.
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