Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution — averages over cells of a regular spatial partition — and external potentials constant on the cells. This coarse-grained setting facilitates a rigorous investigation of the mathematical foundations which goes well beyond what is currently possible in the conventional formulation. Problems of existence, uniqueness, and regularity of representing potentials in the coarse-grained SDFT setting are here studied using techniques of (Robinsonian) nonstandard analysis. Every density which is nowhere spin-saturated is V-representable, and the set of representing potentials is the functional derivative, in an appropriate generalized sense, of the Lieb internal energy functional. Quasi-continuity and closure properties of the set-valued representing potentials map are also established. The extent of possible non-uniqueness is similar to that found in non-rigorous studies of the conventional theory, namely non-uniqueness can occur for states of collinear magnetization which are eigenstates of Sz.
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June 2013
Research Article|
June 24 2013
Coarse-grained spin density-functional theory: Infinite-volume limit via the hyperfinite Available to Purchase
Paul E. Lammert
Paul E. Lammert
Department of Physics, 104B Davey Laboratory,
Pennsylvania State University
, University Park, Pennsylvania 16802-6300, USA
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Paul E. Lammert
Department of Physics, 104B Davey Laboratory,
Pennsylvania State University
, University Park, Pennsylvania 16802-6300, USA
J. Math. Phys. 54, 062104 (2013)
Article history
Received:
May 16 2012
Accepted:
May 28 2013
Citation
Paul E. Lammert; Coarse-grained spin density-functional theory: Infinite-volume limit via the hyperfinite. J. Math. Phys. 1 June 2013; 54 (6): 062104. https://doi.org/10.1063/1.4811282
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