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This content will become publicly available on December 27, 2019

Title: Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction: Analytic Atomic Gradients in the Fermi-Löwdin Orbital Self-Interaction Correction

Authors:
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
Publication Date:
Grant/Contract Number:
Award # DE-0018331
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Name: Journal of Computational Chemistry Journal Volume: 40 Journal Issue: 6; Journal ID: ISSN 0192-8651
Publisher:
Wiley Blackwell (John Wiley & Sons)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1488960

Trepte, Kai, Schwalbe, Sebastian, Hahn, Torsten, Kortus, Jens, Kao, Der-You, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R., Withanage, Kushantha P. K., Peralta, Juan E., and Jackson, Koblar A.. Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction: Analytic Atomic Gradients in the Fermi-Löwdin Orbital Self-Interaction Correction. United States: N. p., Web. doi:10.1002/jcc.25767.
Trepte, Kai, Schwalbe, Sebastian, Hahn, Torsten, Kortus, Jens, Kao, Der-You, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R., Withanage, Kushantha P. K., Peralta, Juan E., & Jackson, Koblar A.. Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction: Analytic Atomic Gradients in the Fermi-Löwdin Orbital Self-Interaction Correction. United States. doi:10.1002/jcc.25767.
Trepte, Kai, Schwalbe, Sebastian, Hahn, Torsten, Kortus, Jens, Kao, Der-You, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R., Withanage, Kushantha P. K., Peralta, Juan E., and Jackson, Koblar A.. 2018. "Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction: Analytic Atomic Gradients in the Fermi-Löwdin Orbital Self-Interaction Correction". United States. doi:10.1002/jcc.25767.
@article{osti_1488960,
title = {Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction: Analytic Atomic Gradients in the Fermi-Löwdin Orbital Self-Interaction Correction},
author = {Trepte, Kai and Schwalbe, Sebastian and Hahn, Torsten and Kortus, Jens and Kao, Der-You and Yamamoto, Yoh and Baruah, Tunna and Zope, Rajendra R. and Withanage, Kushantha P. K. and Peralta, Juan E. and Jackson, Koblar A.},
abstractNote = {},
doi = {10.1002/jcc.25767},
journal = {Journal of Computational Chemistry},
number = 6,
volume = 40,
place = {United States},
year = {2018},
month = {12}
}

Works referenced in this record:

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965