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arxiv: 1709.10400 · v1 · pith:R3AS37FWnew · submitted 2017-09-29 · ⚛️ physics.chem-ph · cond-mat.mtrl-sci· physics.comp-ph

Uniform magnetic fields in density-functional theory

classification ⚛️ physics.chem-ph cond-mat.mtrl-sciphysics.comp-ph
keywords theorycdftldftmagneticconstrained-searchdensitydensity-functionalfields
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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 density, 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 transformations are constructed. Many theoretical issues in CDFT find simplified analogues in LDFT. We prove results concerning $N$-representability, Hohenberg--Kohn-like mappings, existence of minimizers 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.

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