Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials

Kuang Yu, Emily A. Carter

Research output: Contribution to journalArticle

30 Scopus citations

Abstract

The density functional theory (DFT)+U method is an efficient and effective way to calculate the ground-state properties of strongly correlated transition metal compounds, with the effective U parameters typically determined empirically. Two ab initio methods have been developed to compute the U parameter based on either constrained DFT (CDFT) or unrestricted Hartree-Fock (UHF) theory. Previous studies have demonstrated the success of both methods in typical open-shell materials such as FeO and NiO. In this Communication we report numerical instability issues that arise for the CDFT method when applied to closed-shell transition metals, by using ZnO and Cu2O as examples. By contrast, the UHF method behaves much more robustly for both closed- and open-shell materials, making it more suitable for treating closed-shell transition metals, as well as main group elements.

Original languageEnglish (US)
Article number121105
JournalJournal of Chemical Physics
Volume140
Issue number12
DOIs
StatePublished - Mar 28 2014

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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