Uniform magnetic fields in density-functional theory

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

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.

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, Article 024101. https://doi.org/10.1063/1.5007300

• Journal Article Type: Article
• Acceptance Date: Dec 6, 2017
• Publication Date: Jan 8, 2018
• Deposit Date: Mar 28, 2018
• Publicly Available Date: Mar 28, 2018
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 148
• Article Number: 024101
• DOI: https://doi.org/10.1063/1.5007300
• Public URL: https://nottingham-repository.worktribe.com/output/903814
• Publisher URL: https://aip.scitation.org/doi/10.1063/1.5007300
• Contract Date: Mar 28, 2018