Abstract
We introduce a method for constructing core-polarization potentials (CPPs) which describe core-valence correlation effects. Core-valence correlation energies are defined in terms of restricted configuration multiconfiguration Hartree-Fock energies and parametrized CPPs are fitted to reproduce the core-valence correlation energies as well as possible. We test our CPPs on Si and Ti, for which they work well.
- Received 30 July 2002
DOI:https://doi.org/10.1103/PhysRevB.67.035121
©2003 American Physical Society
