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 (Zl21) 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
