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- W2021107031 abstract "By modifying the Levy constrained-search formulation, the Hohenberg–Kohn theorem of the density functional theory is extended. The new theorem allows us to choose arbitrary physical quantities as basic variables, which uniquely determine the ground-state properties of the system. The theorem also establishes the variational principle with respect to the basic variables chosen. By using this theorem, self-consistent single-particle equations are derived. If the occupation matrix of localized orbitals is chosen as a basic variable, these equations are equivalent to those of the LDA+U method." @default.
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- W2021107031 date "2004-05-01" @default.
- W2021107031 modified "2023-09-29" @default.
- W2021107031 title "Density functional theory with arbitrary basic variables" @default.
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- W2021107031 doi "https://doi.org/10.1016/j.jmmm.2003.11.244" @default.
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