Reformulation of density functional theory for N-representable densities and the resolution of the v-representability problem
- 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, 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 proof of existence of 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. Numerical results for one-dimensional non-interacting systems illustrate the formalism. Furthermore, some direct formal and practical implications of the present reformulation of DFT are also discussed.
- Research Organization:
- Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC05-00OR22725; AC52-07NA27344
- OSTI ID:
- 1267027
- Alternate ID(s):
- OSTI ID: 1241937; OSTI ID: 1396527
- Report Number(s):
- LLNL-JRNL-668265; KC0202030; ERKCS92
- Journal Information:
- 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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