FLOSIC2020 is an electronic structure software package that implements the FERMI-LOWDIN Self-interaction correction (FLO-SIC) method for atoms and molecules. FLO-SIC removes self-interaction errors from density functional theory calculations.
This software contains scaled SIC method implemented in the FLOSIC software. Local-SIC, orbital-SIC, and sdSIC are included for performing perturbative and quasi-SCF (i.e. scaled potential) calculations.
For more information on how to use FLOSIC2020, please see the file FLOSIC_Tutorials_and_Documentation.pdf included in the download.
Help for using FLOSIC2020 can be obtained by using the FLOSIC mail server: electronic_structure_lab@listserv.utep.edu
FLOSIC2020 was developed with the support of the U. S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division, as part of the Computational Chemical Sciences Program.
LAPACK
BLAS
For published work employing this software, please cite these articles where it is relevant to your use.
This software:
R. R. Zope, Y. Yamamoto, L. Basurto, C. M. Diaz, T. Baruah and K. A. Jackson, FLOSIC software, https://flosic.org/, based on the NRLMOL code of M. R. Pederson.
Parallelization: Y. Yamamoto, L. Basurto, C. M. Diaz, R. R. Zope, and T. Baruah, “Self-interaction correction to density functional approximations using Fermi-Loewdin orbitals: Methodology and parallelization” (unpublished).
UTEP NRLMOL:
C. M. Diaz, L. Basurto, Y. Yamamoto, T. Baruah, and R. R. Zope, UTEP-NRLMOL code (unpublished);
Diaz, Carlos Manuel, "Computational Advancements towards Scalable Density Functional Calculations with and without Self-Interaction Correction" (2020). ETD Collection for University of Texas, El Paso. AAI28261946.
https://scholarworks.utep.edu/dissertations/AAI28261946;
Diaz, Carlos Manuel, "Scalability improvements to NRLMOL for DFT calculations of large molecules" (2016). ETD Collection for University of Texas, El Paso. AAI10247236.
https://scholarworks.utep.edu/dissertations/AAI10247236;
Basurto, Luis, "Upgrades to NRLMOL code" (2013). ETD Collection for University of Texas, El Paso. AAI3594322. https://scholarworks.utep.edu/dissertations/AAI3594322;
Basurto, Luis, "Upgrades to NRLMOL code" (2012). ETD Collection for University of Texas, El Paso. AAI1533208.
https://scholarworks.utep.edu/dissertations/AAI1533208.
NRLMOL basis:
D. Porezag and M. R. Pederson, Phys. Rev. A: At. Mol. Opt. Phys. 60, 2840 (1999).
Variational mesh:
M. R. Pederson and K. A. Jackson, Phys. Rev. B: Condens. Matter Mater. Phys. 41, 7453 (1990).
FLOSIC theory and algorithm:
M. R. Pederson, A. Ruzsinszky, and J. P. Perdew, J. Chem. Phys. 140, 121103 (2014);
Z. Yang, M. R. Pederson, and J. P. Perdew, Phys. Rev. A 95, 052505 (2017).
FLOSIC-SCAN/-rSCAN, FLOSIC-libxc, or integration by parts:
Y. Yamamoto, C. M. Diaz, L. Basurto, K. A. Jackson, T. Baruah and R. R. Zope, J. Chem. Phys. 151, 154105 (2019);
Y. Yamamoto, A. Salcedo, C. M. Diaz, M. S. Alam, T. Baruah and R. R. Zope, Phys. Chem. Chem. Phys. 22, 18060 (2020).
ADSIC, Slater averaging of SIC potential, FLOSIC-KLI:
C. M. Diaz, T. Baruah, and R. R. Zope, Phys. Rev. A 103, 042811 (2021);
C. M. Diaz, P. Suryanarayana, Q. Xu, T. Baruah, J. E. Pask, and R. R. Zope, J. Chem. Phys. 154, 084112 (2021).
Local self-interaction correction (LSIC) method:
R. R. Zope, Y. Yamamoto, C. M. Diaz, T. Baruah, J. E. Peralta, K. A. Jackson, B. Santra, and J. P. Perdew, J. Chem. Phys. 151, 214108 (2019).
Orbital scaling (OSIC) method:
O. A. Vydrov, G. E. Scuseria, J. P. Perdew, A. Ruzsinszky, G. I. Csonka, J. Chem. Phys. 124, 094108 (2006);
Y. Yamamoto, S. Romero, T. Baruah, and R. R. Zope, J. Chem. Phys. 152, 174112 (2020).
sdSIC method:
P. Bhattarai, K. Wagle, C. Shahi, Y. Yamamoto, S. Romero, B. Santra, R. R. Zope, J. E. Peralta, K. A. Jackson, and J. P. Perdew, J. Chem. Phys. 152, 214109 (2020).
BibTex citations are available in /doc/references.bib