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

Gonis, A.; Zhang, X. G.; Stocks, G. M.; Nicholson, D. M.

doi:10.1016/j.jpcs.2015.10.006

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

Journal Article · Fri Oct 23 00:00:00 EDT 2015 · Journal of Physics and Chemistry of Solids

DOI:https://doi.org/10.1016/j.jpcs.2015.10.006· OSTI ID:1241937

Gonis, A. ^[1]; Zhang, X. G. ^[2]; Stocks, G. M. ^[3]; Nicholson, D. M. ^[4]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Florida, Gainesville, FL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of North Carolina, Asheville, NC (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC52-07NA27344

OSTI ID:: 1241937

Alternate ID(s):: OSTI ID: 1267027
OSTI ID: 1396527

Report Number(s):: LLNL--JRNL-668265

Journal Information:: Journal of Physics and Chemistry of Solids, Journal Name: Journal of Physics and Chemistry of Solids Vol. 89; ISSN 0022-3697

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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