Wednesday, June 6, 2012

1206.0769 (Paul E. Lammert)

Coarse-grained spin density-functional theory: infinite-volume limit via
the hyperfinite

Paul E. Lammert
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 formualation. 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 interal 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 $S_z$.
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