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Functional N-representability in Density Matrix and Density Functional Theory: An Illustration for Hooke’s Atom

Eduardo V. Ludeña, Valentin V. Karasiev, A. Artemiev +1 more

Mathematical and computational chemistryJan 1, 200013 citations

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

Progress toward a formulation of density-functional theory for matrix representations

Michael Filatov(Gulak), Seung Kyu Min

Physical Review AJun 3, 20251 citation

Reformulation of density functional theory for N-representable densities and the resolution of the v-representability problem

Antonios Gonis, X. Gregory Zhang, M. Däne +2 more

Journal of Physics and Chemistry of SolidsOct 25, 201512 citations

Spin and pure state N-representability constraints in reduced density matrix functional theory

N. Helbig

Jan 1, 20160 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

Functional N-Representability in Density Matrix and Density Functional Theory

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Functional N-Representability in Density Matrix and Density Functional Theory

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