Coarse-grained v representability

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Abstract

The unsolved problem of determining which densities are ground state densities of an interacting electron system in some external potential is important to the foundations of density functional theory. A coarse-grained version of this ensemble V-representability problem is shown to be thoroughly tractable. Averaging the density of an interacting electron system over the cells of a regular partition of space produces a coarse-grained density. It is proved that every strictly positive coarse-grained density is coarse-grained ensemble V representable: there is a unique potential, constant over each cell of the partition, which has a ground state with the prescribed coarse-grained density. For a system confined to a box, the (coarse-grained) Lieb [Int. J. Quantum Chem. 24, 243 (1983)] functional is also shown to be Gâteaux differentiable. All results extend to open systems.

Original languageEnglish (US)
Article number074114
JournalJournal of Chemical Physics
Volume125
Issue number7
DOIs
StatePublished - Aug 28 2006

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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