Pseudopotentials for correlated-electron calculations
- 15 November 2000
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 62 (20), 13347-13355
- https://doi.org/10.1103/physrevb.62.13347
Abstract
We describe a semiempirical method for constructing pseudopotentials for use in correlated wave-function calculations which involves using a combination of calculated and experimental quantities. The pseudopotentials are generated from single-valence-electron configurations and satisfy a norm-conservation condition. Core relaxation and core-polarization effects are taken into account. Detailed results for a typical atom with s and p valence electrons (silicon) and a transition metal atom (titanium) are given. The method works very well for silicon but is not satisfactory for titanium.Keywords
This publication has 29 references indexed in Scilit:
- Symmetry constraints and variational principles in diffusion quantum Monte Carlo calculations of excited-state energiesPhysical Review B, 1999
- Effect ofA- andB-cation substitutions on the phase stability ofceramicsPhysical Review B, 1999
- Modified Ar core a b i n i t i o relativistic effective potentials for transition metals Sc through CuThe Journal of Chemical Physics, 1991
- Efficient pseudopotentials for plane-wave calculationsPhysical Review B, 1991
- Optimized trial wave functions for quantum Monte Carlo calculationsPhysical Review Letters, 1988
- Orbital partitioning errors in transition metal relativistic effective potentialsMolecular Physics, 1988
- General Hartree-Fock programComputer Physics Communications, 1987
- Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsThe Journal of Chemical Physics, 1985
- Monte Carlo simulation of a many-fermion studyPhysical Review B, 1977
- Contribution of Core Polarization to the Cohesive Energies of the Alkali MetalsPhysical Review B, 1957