Use of local-density pseudopotentials in Hartree-Fock calculations
- 15 February 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 37 (5) , 2674-2677
- https://doi.org/10.1103/physrevb.37.2674
Abstract
Norm-conserving pseudopotentials obtained from a local-density approximation (LDA) are implemented in an unrestricted Hartree-Fock (UHF) formalism. A series of tests is devised to ascertain the utility and validity of this methodology. Calculations using LDA and coreless Hartree-Fock (CHF) pseudopotentials are contrasted and compared to full-core Hartree-Fock results. We find that for light atoms (Z) the LDA-derived potentials yield accurate results when used in UHF calculations. The methodology reproduces experimental results as accurately as full-core calculations. LDA pseudopotentials are found to yield accurate wave functions for use in many-body-theory corrections to the correlation energy. By including correlation corrections in this manner the methodology reproduces experimental results to within 0.2 eV.Keywords
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