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Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction
Author(s) -
Trepte Kai,
Schwalbe Sebastian,
Hahn Torsten,
Kortus Jens,
Kao DerYou,
Yamamoto Yoh,
Baruah Tunna,
Zope Rajendra R.,
Withanage Kushantha P. K.,
Peralta Juan E.,
Jackson Koblar A.
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25767
Subject(s) - fermi gamma ray space telescope , feynman diagram , work (physics) , physics , set (abstract data type) , molecule , atomic physics , statistical physics , quantum mechanics , computer science , programming language
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. © 2018 Wiley Periodicals, Inc.