Uniform magnetic fields in density-functional theory

Tellgren, Erik I. and Laestadius, Andre and Helgaker, Trygve and Kvaal, Simen and Teale, Andrew M. (2018) Uniform magnetic fields in density-functional theory. Journal of Chemical Physics, 148 . 024101/1-024101/18. ISSN 1089-7690

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Abstract

We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term LDFT, the basic variables are the den- sity, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre–Fenchel transfor- mations are constructed. Many theoretical issues in CDFT find simplified analogues in LDFT. We prove results concerning N-representability, Hohenberg–Kohn-like mappings, existence of minimiz- ers in the constrained-search expression, and a restricted analogue to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

Item Type: Article
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1063/1.5007300
Depositing User: Teale, Andrew
Date Deposited: 28 Mar 2018 13:42
Last Modified: 29 Mar 2018 02:01
URI: http://eprints.nottingham.ac.uk/id/eprint/50765

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