作者: Philip W. Payne
DOI: 10.1063/1.438124
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摘要: The Hohenberg–Kohn theorem is generalized to unrestricted Hartree–Fock (UHF) wave functions. It postulated that each N‐electron density can be expanded in many sets of orbitals, and these orbital are continuously deformable into one another. Subject postulates several conclusions follow: UHF function functional ψ[ρ] exists for all such densities. consists those orbitals which minimize the sum kinetic exchange energies, it always chosen a ground state function. exact energy, including self‐repulsion, also electron density. implicitly defined as expectation value energy ψ[ρ]. This work addresses some general properties local potentials. A potential multiplicative replaces operator equations. Every method employs variationally equivalent minimiz...