Self-interaction correction and isotropic hyperfine parameter of light atoms

Diana Guenzburger*, Donald E Ellis, Joice Terra

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Numerical self-consistent field (SCF) calculations in density functional theory (DFT) and the local spin-density approximation (LSDA) were performed for the light atoms H, Li, B, C, N, O and F, in order to investigate the effect of the self-interaction correction (SIC) on the isotropic (or contact) hyperfine parameter A ISO. In contrast to the findings for certain 3d-metals and compounds, results for light-atom SI-corrected A ISO present no improvement over the LSDA values. We show that relatively modest changes to the correlation potential can lead to significant improvement of densities near the nucleus and the related A ISO, suggesting a direction for future improvements in DFT functionals.

Original languageEnglish (US)
Pages (from-to)191-196
Number of pages6
JournalTheoretical Chemistry Accounts
Issue number3
StatePublished - Apr 1 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Self-interaction correction and isotropic hyperfine parameter of light atoms'. Together they form a unique fingerprint.

Cite this