Morbec, JM and Capelle, K (2008) Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory. International Journal of Quantum Chemistry, 108 (13). 2433 -2441.

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Abstract

Phenomenological orbital‐polarization (OP) terms have been repeatedly introduced in the single‐particle equations of spin‐density‐functional theory, in order to improve the description of orbital magnetic moments in systems containing transition metal ions. Here we show that these ad hoc corrections can be interpreted as approximations to the exchange‐correlation vector potential Axc of current‐density functional theory (CDFT). This connection provides additional information on both approaches: phenomenological OP terms are connected to first‐principles theory, leading to a rationale for their empirical success and a reassessment of their limitations and the approximations made in their derivation. Conversely, the connection of OP terms with CDFT leads to a set of simple approximations to the CDFT potential Axc, with a number of desirable features that are absent from electron‐gas‐based functionals. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008

Item Type: Article
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Natural Sciences > School of Chemical and Physical Sciences
Depositing User: Symplectic
Date Deposited: 25 Oct 2019 08:22
Last Modified: 25 Oct 2019 11:35
URI: https://eprints.keele.ac.uk/id/eprint/7085

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