Multiplet-dependent wave functions from the local-spin-density approximation with self-interaction correction

Koblar A. Jackson, Chun C. Lin

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The self-interaction-corrected version of the local-spin-density (SIC-LSD) approximation for calculating the electronic structure of N-electron systems is known to give orbital energies close to the Hartree-Fock (HF) values for ground and excited states of atoms, but no similar comparison has been made of the corresponding wave functions. As a test of the wave functions, we have calculated the dipole matrix elements between the quintet and triplet ns, np, and nd excited states of the oxygen atom with n=3,4,5,6 using the SIC-LSD orbitals. The results are found to be in excellent agreement with the corresponding HF values and confirm that SIC-LSD wave functions closely approximate the HF wave functions. To distinguish the orbitals for the triplet series from those for quintets, a novel scheme has been developed for obtaining multiplet-dependent orbitals.

Original languageEnglish
Pages (from-to)1557-1563
Number of pages7
JournalPhysical Review B
Volume39
Issue number3
DOIs
StatePublished - 1989

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