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Title: PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction

Abstract

We present pyflosic, an open-source, general-purpose python implementation of the Fermi–Löwdin orbital self-interaction correction (FLO-SIC), which is based on the python simulation of chemistry framework (pyscf) electronic structure and quantum chemistry code. Thanks to pyscf, pyflosic can be used with any kind of Gaussian-type basis set, various kinds of radial and angular quadrature grids, and all exchange-correlation functionals within the local density approximation, generalized-gradient approximation (GGA), and meta-GGA provided in the libxc and xcfun libraries. A central aspect of FLO-SIC is the Fermi-orbital descriptors, which are used to estimate the self-interaction correction. Importantly, they can be initialized automatically within pyflosic; they can also be optimized within pyflosic with an interface to the atomic simulation environment, a python library that provides a variety of powerful gradient-based algorithms for geometry optimization. Although pyflosic has already facilitated applications of FLO-SIC to chemical studies, it offers an excellent starting point for further developments in FLO-SIC approaches, thanks to its use of a high-level programming language and pronounced modularity.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. TU Bergakademie Freiberg (Germany)
  2. Central Michigan Univ., Mount Pleasant, MI (United States)
  3. Univ. of Helsinki (Finland)
Publication Date:
Research Org.:
Central Michigan Univ., Mount Pleasant, MI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1803369
Alternate Identifier(s):
OSTI ID: 1650209
Grant/Contract Number:  
SC0018331
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 153; Journal Issue: 8; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats

Schwalbe, Sebastian, Fiedler, Lenz, Kraus, Jakob, Kortus, Jens, Trepte, Kai, and Lehtola, Susi. PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction. United States: N. p., 2020. Web. doi:10.1063/5.0012519.
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Schwalbe, Sebastian, Fiedler, Lenz, Kraus, Jakob, Kortus, Jens, Trepte, Kai, & Lehtola, Susi. PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction. United States. https://doi.org/10.1063/5.0012519
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Schwalbe, Sebastian, Fiedler, Lenz, Kraus, Jakob, Kortus, Jens, Trepte, Kai, and Lehtola, Susi. Mon . "PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction". United States. https://doi.org/10.1063/5.0012519. https://www.osti.gov/servlets/purl/1803369.
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@article{osti_1803369,
title = {PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction},
author = {Schwalbe, Sebastian and Fiedler, Lenz and Kraus, Jakob and Kortus, Jens and Trepte, Kai and Lehtola, Susi},
abstractNote = {We present pyflosic, an open-source, general-purpose python implementation of the Fermi–Löwdin orbital self-interaction correction (FLO-SIC), which is based on the python simulation of chemistry framework (pyscf) electronic structure and quantum chemistry code. Thanks to pyscf, pyflosic can be used with any kind of Gaussian-type basis set, various kinds of radial and angular quadrature grids, and all exchange-correlation functionals within the local density approximation, generalized-gradient approximation (GGA), and meta-GGA provided in the libxc and xcfun libraries. A central aspect of FLO-SIC is the Fermi-orbital descriptors, which are used to estimate the self-interaction correction. Importantly, they can be initialized automatically within pyflosic; they can also be optimized within pyflosic with an interface to the atomic simulation environment, a python library that provides a variety of powerful gradient-based algorithms for geometry optimization. Although pyflosic has already facilitated applications of FLO-SIC to chemical studies, it offers an excellent starting point for further developments in FLO-SIC approaches, thanks to its use of a high-level programming language and pronounced modularity.},
doi = {10.1063/5.0012519},
journal = {Journal of Chemical Physics},
number = 8,
volume = 153,
place = {United States},
year = {Mon Aug 24 00:00:00 EDT 2020},
month = {Mon Aug 24 00:00:00 EDT 2020}
}
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  • The Journal of Chemical Physics, Vol. 18, Issue 3
  • DOI: 10.1063/1.1747632

Polarization consistent basis sets: Principles
journal, November 2001

  • Jensen, Frank
  • The Journal of Chemical Physics, Vol. 115, Issue 20
  • DOI: 10.1063/1.1413524

Recent developments in the P y SCF program package
journal, July 2020

  • Sun, Qiming; Zhang, Xing; Banerjee, Samragni
  • The Journal of Chemical Physics, Vol. 153, Issue 2
  • DOI: 10.1063/5.0006074

Unitary Optimization of Localized Molecular Orbitals
journal, November 2013

  • Lehtola, Susi; Jónsson, Hannes
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400793q

Self-interaction correction in multiple scattering theory: application to transition metal oxides
journal, January 2009

Interpretation and Automatic Generation of Fermi‐Orbital Descriptors
journal, September 2019

  • Schwalbe, Sebastian; Trepte, Kai; Fiedler, Lenz
  • Journal of Computational Chemistry, Vol. 40, Issue 32
  • DOI: 10.1002/jcc.26062

Energy-consistent pseudopotentials for quantum Monte Carlo calculations
journal, June 2007

  • Burkatzki, M.; Filippi, C.; Dolg, M.
  • The Journal of Chemical Physics, Vol. 126, Issue 23
  • DOI: 10.1063/1.2741534

Communication: Self-interaction correction with unitary invariance in density functional theory
journal, March 2014

  • Pederson, Mark R.; Ruzsinszky, Adrienn; Perdew, John P.
  • The Journal of Chemical Physics, Vol. 140, Issue 12
  • DOI: 10.1063/1.4869581
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