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


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
Issue number6
StatePublished - Mar 5 2019


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


Dive into the research topics of 'Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction'. Together they form a unique fingerprint.

Cite this