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• W2059830166 abstract "We discuss the physics related to partitioning core and valence electrons, a common approach taken so that one need deal only with valence electrons in subsequent work. We present an approach to core-valence partitioning which explicitly includes many-body correlations, unlike traditional single-body approaches (such as Hartree Fock or the local-density approximation). Effects of intracore and core-valence correlations are incorporated in a parametrized core-polarization potential (CPP) derived from quasiparticle calculations in atoms presented in the preceding paper. Numerical parameters for CPP's for most elements with atomic number 3ensuremath{le}Zensuremath{le}40 are tabulated. Specifically, the CPP's correct a Hartree-Fock treatment of core-valence interactions. The CPP's may be used in full-atomic, rigid-core applications or may be incorporated into pseudopotentials. We present explicit tests of the CPP's on atomic systems, and we cite molecular and solid-state tests also done using ths CPP approach." @default.
• W2059830166 created "2016-06-24" @default.
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• W2059830166 date "1993-06-15" @default.
• W2059830166 modified "2023-09-23" @default.
• W2059830166 title "Many-body core-valence partitioning" @default.
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• W2059830166 doi "https://doi.org/10.1103/physrevb.47.15413" @default.
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