Use of local-density pseudopotentials in Hartree-Fock calculations

Document Type

Article

Publication Date

1-1-1988

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 < 21) 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. © 1988 The American Physical Society.

Publication Title

Physical Review B

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