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Title: Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction

Journal Article · · Journal of Computational Chemistry
DOI:https://doi.org/10.1002/jcc.25767· OSTI ID:1488960
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2];  [2];  [3];  [4];  [4];  [4];  [5]; ORCiD logo [5]; ORCiD logo [5]
  1. Department of Physics Central Michigan University Mount Pleasant Michigan, 48859
  2. TU Freiberg, Institute of Theoretical Physics Leipziger Street 23, D‐09599, Freiberg Germany
  3. NASA Postdoctoral Program Fellow NASA Goddard Space Flight Center Greenbelt Maryland, 20771
  4. Department of Physics The University of Texas at El Paso El Paso Texas, 79968
  5. Department of Physics, Science of Advanced Materials Program Central Michigan University Mount Pleasant Michigan, 48859
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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.

Sponsoring Organization:
USDOE
Grant/Contract Number:
Award # DE‐0018331
OSTI ID:
1488960
Journal Information:
Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Vol. 40 Journal Issue: 6; ISSN 0192-8651
Publisher:
Wiley Blackwell (John Wiley & Sons)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science

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