Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction

Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, Kushantha P.K. Withanage, Juan E. Peralta, Koblar A. Jackson

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

We derived, implemented, and thoroughly tested the complete analytic expression for atomic forces, consisting of the Hellmann-Feynman term and the Pulay correction, for the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method. Analytic forces are shown to be numerically accurate through an extensive comparison to forces obtained from finite differences. Using the analytic forces, equilibrium structures for a small set of molecules were obtained. This work opens the possibility of routine self-interaction free geometrical relaxations of molecules using the FLO-SIC method.

Original languageEnglish
Pages (from-to)820-825
Number of pages6
JournalJournal of Computational Chemistry
Volume40
Issue number6
DOIs
StatePublished - Mar 5 2019

Keywords

  • analytic forces
  • density functional theory
  • geometry optimization ■
  • self-interaction correction

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