Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals
Abstract
Most widely used density functional approximations suffer from self-interaction error, which can be corrected using the Perdew–Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation of PZ-SIC using Fermi–Löwdin Orbitals (FLOs) in real space, which is amenable to systematic convergence and large-scale parallelization. We verify the new formulation within the generalized Slater scheme by computing atomization energies and ionization potentials of selected molecules and comparing to those obtained by existing FLOSIC implementations in Gaussian based codes. The results show good agreement between the two formulations, with new real-space results somewhat closer to experiment on average for the systems considered. We also obtain the ionization potentials and atomization energies by scaling down the Slater statistical average of SIC potentials. The results show that scaling down the average SIC potential improves both atomization energies and ionization potentials, bringing them closer to experiment. Finally, we verify the present formulation by calculating the barrier heights of chemical reactions in the BH6 dataset, where significant improvements are obtained relative to Gaussian based FLOSIC results.
- Authors:
-
[1];
[2];
[1];
[3];
[1]
- Univ. of Texas at El Paso, TX (United States)
- Georgia Inst. of Technology, Atlanta, GA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1811783
- Alternate Identifier(s):
- OSTI ID: 1766836
- Report Number(s):
- LLNL-JRNL-823271
Journal ID: ISSN 0021-9606; 1036130; TRN: US2213200
- Grant/Contract Number:
- AC52-07NA27344; SC0014664; SC0018331; SC0019410
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 154; Journal Issue: 8; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; condensed matter physics
Citation Formats
Diaz, Carlos M., Suryanarayana, Phanish, Xu, Qimen, Baruah, Tunna, Pask, John E., and Zope, Rajendra R. Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals. United States: N. p., 2021.
Web. doi:10.1063/5.0031341.
Diaz, Carlos M., Suryanarayana, Phanish, Xu, Qimen, Baruah, Tunna, Pask, John E., & Zope, Rajendra R. Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals. United States. https://doi.org/10.1063/5.0031341
Diaz, Carlos M., Suryanarayana, Phanish, Xu, Qimen, Baruah, Tunna, Pask, John E., and Zope, Rajendra R. Tue .
"Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals". United States. https://doi.org/10.1063/5.0031341. https://www.osti.gov/servlets/purl/1811783.
@article{osti_1811783,
title = {Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals},
author = {Diaz, Carlos M. and Suryanarayana, Phanish and Xu, Qimen and Baruah, Tunna and Pask, John E. and Zope, Rajendra R.},
abstractNote = {Most widely used density functional approximations suffer from self-interaction error, which can be corrected using the Perdew–Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation of PZ-SIC using Fermi–Löwdin Orbitals (FLOs) in real space, which is amenable to systematic convergence and large-scale parallelization. We verify the new formulation within the generalized Slater scheme by computing atomization energies and ionization potentials of selected molecules and comparing to those obtained by existing FLOSIC implementations in Gaussian based codes. The results show good agreement between the two formulations, with new real-space results somewhat closer to experiment on average for the systems considered. We also obtain the ionization potentials and atomization energies by scaling down the Slater statistical average of SIC potentials. The results show that scaling down the average SIC potential improves both atomization energies and ionization potentials, bringing them closer to experiment. Finally, we verify the present formulation by calculating the barrier heights of chemical reactions in the BH6 dataset, where significant improvements are obtained relative to Gaussian based FLOSIC results.},
doi = {10.1063/5.0031341},
journal = {Journal of Chemical Physics},
number = 8,
volume = 154,
place = {United States},
year = {Tue Feb 23 00:00:00 EST 2021},
month = {Tue Feb 23 00:00:00 EST 2021}
}
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