Density functionals in unresticted Hartree–Fock theory

作者: Philip W. Payne

DOI: 10.1063/1.438124

关键词:

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...

参考文章(8)
Self-Consistent Field, with Exchange, for Cu$^{+}$ Proceedings of The Royal Society A: Mathematical, Physical and Engineering Sciences. ,vol. 157, pp. 490- 502 ,(1936) , 10.1098/RSPA.1936.0210
J. C. Slater, James C. Phillips, Quantum Theory of Molecules and Solids Vol. 4: The Self‐Consistent Field for Molecules and Solids Physics Today. ,vol. 27, pp. 49- 50 ,(1974) , 10.1063/1.3129035
T. L. Gilbert, Hohenberg--Kohn theorem for nonlocal external potentials Physical Review B. ,vol. 12, pp. 2111- 2120 ,(1975) , 10.1103/PHYSREVB.12.2111
P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas Physical Review. ,vol. 136, pp. 864- 871 ,(1964) , 10.1103/PHYSREV.136.B864
Nicholas C. Handy, Michael T. Marron, Harris J. Silverstone, Long-Range Behavior of Hartree-Fock Orbitals Physical Review. ,vol. 180, pp. 45- 48 ,(1969) , 10.1103/PHYSREV.180.45
W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects Physical Review. ,vol. 140, pp. 1133- 1142 ,(1965) , 10.1103/PHYSREV.140.A1133
J. C. Slater, A Simplification of the Hartree-Fock Method Physical Review. ,vol. 81, pp. 385- 390 ,(1951) , 10.1103/PHYSREV.81.385