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• W1488085257 abstract "This chapter reviews some selected facets of the use of the projection operator technique in Hartree–Fock type theories. In the approximate treatment of many-electron systems, one often applies the variational procedure where the wave function and accordingly the energy of the system are expressed as functionals of electron orbital functions. The virtual orbital energy is usually positive, suggesting that they correspond to a state in the continuum. With the use of the modified Hartree-Fock operator, iterative self-consistent field (SCF) calculation is not required. If the solution to the usual Hartree-Fock equations is known, all that is required is the construction of the modified operator. The new orbital energy has a very simple physical interpretation and is appropriate for use in discussions of excitation energy. This is a definite conceptual improvement as it is difficult to visualize the relationship between the excitation energy and the old orbital energy. The chapter explains the concept of separability that gives an idea of separating the electrons of an atomic or molecular system into sets describing relevant regions (or groups) and sets describing unimportant regions." @default.
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• W1488085257 date "1973-01-01" @default.
• W1488085257 modified "2023-10-14" @default.
• W1488085257 title "Projection Operators in Hartree-Fock Theory" @default.
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• W1488085257 doi "https://doi.org/10.1016/s0065-3276(08)60562-6" @default.
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