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Generalized density-functional theory: Conquering theN-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix

Paul W. Ayers, Mel Levy

Journal of Chemical SciencesSep 1, 200593 citations

Self-consistent fluctuation approach to strongly correlated electron systems (Proceedings of the International Conference on Heavy Electrons 2010 (ICHE2010))

Hiroaki Kusunose

Journal of the Physical Society of JapanJan 1, 20110 citations

Reduced density matrix approach to calculation of electronic structure

Bastiaan J. Braams, Shidong Jiang, Madhu V. Nayakkankuppam +2 more

APSNov 1, 19980 citations

ELECTRON CORRELATION IN METALS. Annual Summary Report No. 2, November 1, 1960-October 31, 1961

N. H. March, S. Sampanthar

Results for the diagonal element of the second-order density matrix (pair function) and for the momentum distribution of an interacting electron gas are presented. In the low density limit, it is shown that, to a similar degree of approximation, the first-order density matrix and hence the momentum distribution may be obtained. In the highdensity problem, the pair function has also been calculated using the Green's function approach. From the information available in these high and low density limits, the range of usefulness of the concept of the Fermi surface in an interacting electron gas is discussed. Also, results of varia. tional calculations on the stability of Cverhauser spindensity waves in metals are reported. It is concluded that such waves reduce the energy below the Hartree-Fock value only when the interaction becomes very strong, or equivalently when the density is very low. Some preliminary work on the correlation problem in a non-uniform electron gas is also briefly discussed. (auth)Results for the diagonal element of the second-order density matrix (pair function) and for the momentum distribution of an interacting electron gas are presented. In the low density limit, it is shown that, to a similar degree of approximation, the first-order density matrix and hence the momentum distribution may be obtained. In the highdensity problem, the pair function has also been calculated using the Green's function approach. From the information available in these high and low density limits, the range of usefulness of the concept of the Fermi surface in an interacting electron gas is discussed. Also, results of varia. tional calculations on the stability of Cverhauser spindensity waves in metals are reported. It is concluded that such waves reduce the energy below the Hartree-Fock value only when the interaction becomes very strong, or equivalently when the density is very low. Some preliminary work on the correlation problem in a non-uniform electron gas is also briefly discussed. (auth)

Oct 31, 19630 citations

Functional N-Representability in 2-Matrix, 1-Matrix, and Density Functional Theories

Eduardo V. Ludeña, Fernando Javier Torres, Cesar Costa

The N-representability conditions on the reduced second-order reduced density matrix (2-RDM), impose restrictions not only in the context of reduced density matrix theory (RDMT), but also on functionals advanced in one-matrix theory such as natural orbital functional theory (NOFT), and on functionals depending on the one-electron density such as those of density functional theory (DFT). We review some aspects of the applications of these N-representability conditions in these theories and present some conclusions.The N-representability conditions on the reduced second-order reduced density matrix (2-RDM), impose restrictions not only in the context of reduced density matrix theory (RDMT), but also on functionals advanced in one-matrix theory such as natural orbital functional theory (NOFT), and on functionals depending on the one-electron density such as those of density functional theory (DFT). We review some aspects of the applications of these N-representability conditions in these theories and present some conclusions.

Journal of Modern PhysicsJan 1, 201335 citations

Density matrices, reduced density matrices, a geometric investigation of their properties, and applications to density functional theory

John E. Harriman

Springer eBooksApr 6, 20084 citations

Density functional approach for calculating the diagonal elements of the second-order reduced density matrix: restrictive conditions on the kinetic energy functional (Proceedings of the International Conference on Heavy Electrons 2010 (ICHE2010))

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