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Uniform magnetic fields in density-functional theory

Tellgren, Erik I.; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M.

Authors

Erik I. Tellgren

Andre Laestadius

Trygve Helgaker

Simen Kvaal



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.

Journal Article Type Article
Publication Date Jan 8, 2018
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher AIP Publishing
Peer Reviewed Peer Reviewed
Volume 148
Article Number 024101
APA6 Citation Tellgren, E. I., Laestadius, A., Helgaker, T., Kvaal, S., & Teale, A. M. (2018). Uniform magnetic fields in density-functional theory. Journal of Chemical Physics, 148, https://doi.org/10.1063/1.5007300
DOI https://doi.org/10.1063/1.5007300
Publisher URL https://aip.scitation.org/doi/10.1063/1.5007300
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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