Many-body core-valence partitioning

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 3{≤}Z{≤}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.