PublicRelease_2020

FLOSIC2020

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.

Scaled SIC

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.

Documentation

For more information on how to use FLOSIC2020, please see the file FLOSICTutorialsand_Documentation.pdf included in the download.

Support

Help for using FLOSIC2020 can be obtained by using the FLOSIC mail server: electronicstructurelab@listserv.utep.edu

Acknowledgments

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.

Dependencies

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correction to density functional approximations using Fermi-Loewdin orbitals: Methodology and parallelization” (unpublished).

UTEP NRLMOL: \ C. M. Diaz, L. Basurto, Y. Yamamoto, T. Baruah, and R. R. Zope, UTEP-NRLMOL code (unpublished); \ Diaz, Carlos Manuel, "Computational Advancements towards Scalable Density Functional Calculations with and without Self-Interaction Correction" (2020).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).

For scaled SIC work, please cite these articles where it is relevant to your use.

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

Lead software development brought to you by UTEP Electronic Structure Lab (2021)