@article{717e65f6ba734e25bcf2ad763c819acc,
title = "Analytic atomic gradients in the fermi-l{\"o}wdin orbital self-interaction correction",
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-L{\"o}wdin 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.",
keywords = "analytic forces, density functional theory, geometry optimization ■, self-interaction correction",
author = "Kai Trepte and Sebastian Schwalbe and Torsten Hahn and Jens Kortus and Kao, {Der You} and Yoh Yamamoto and Tunna Baruah and Zope, {Rajendra R.} and Withanage, {Kushantha P.K.} and Peralta, {Juan E.} and Jackson, {Koblar A.}",
note = "Funding Information: [a] K. Trepte Department of Physics, Central Michigan University, Mount Pleasant, Michigan, 48859 E-mail: trept1k@cmich.edu [b] S. Schwalbe, T. Hahn, J. Kortus TU Freiberg, Institute of Theoretical Physics, Leipziger Street 23, D-09599, Freiberg, Germany [c] D.-Y. Kao NASA Postdoctoral Program Fellow, NASA Goddard Space Flight Center, Greenbelt, Maryland, 20771 [d] Y. Yamamoto, T. Baruah, R. R. Zope Department of Physics, The University of Texas at El Paso, El Paso, Texas, 79968 [e] K. P. K. Withanage, J. E. Peralta, K. A. Jackson Department of Physics, Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, Michigan, 48859 Contract Grant sponsor: U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, as part of the Computational Chemistry Sciences Program, Award # DE-0018331. {\textcopyright} 2018 Wiley Periodicals, Inc. Funding Information: The work at Central Michigan University was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Science as part of the Computational Chemical Sciences Program under Award Number #DE-SC0018331. DKs research was supported by an appointment to the NASA Postdoctoral Program at the NASA Goddard Space Flight Center, administered by Universities Space Research Association under contract with NASA. The authors are grateful to the ZIH in Dresden for computational time and support. Portions of the calculations were also performed at the High Performance Computing Center at Michigan State University. This research also used resources of the NERSC, a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. Publisher Copyright: {\textcopyright} 2018 Wiley Periodicals, Inc.",
year = "2019",
month = mar,
day = "5",
doi = "10.1002/jcc.25767",
language = "English",
volume = "40",
pages = "820--825",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
number = "6",
}