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Title: Reformulation of Density Functional Theory for N-Representable Densities and the Resolution of the v-Representability Problem

Density functional theory for the case of general, N-representable densities is reformulated in terms of density functional derivatives of expectation values of operators evaluated with wave functions leading to a density, making no reference to the concept of potential. The developments provide a complete solution of the v-representability problem by establishing a mathematical procedure that determines whether a density is v-representable and in the case of an affirmative answer determines the potential (within an additive constant) as a derivative with respect to the density of a constrained search functional. It also establishes the existence of an energy functional of the density that, for v-representable densities, assumes its minimum value at the density describing the ground state of an interacting many-particle system. The theorems of Hohenberg and Kohn emerge as special cases of the formalism.
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of Florida, Gainesville, FL (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Univ. of North Carolina, Asheville, NC (United States)
Publication Date:
OSTI Identifier:
1241937
Report Number(s):
LLNL--JRNL-668265
Journal ID: ISSN 0022-3697
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Journal of Physics and Chemistry of Solids
Additional Journal Information:
Journal Volume: 89; Journal ID: ISSN 0022-3697
Publisher:
Elsevier
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY v-representability; density functional theory; functional derivative; constrained search