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Title: How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?

Abstract

Herein, we examine the effect of removing self-interaction error (SIE) on the calculation of molecular polarizabilities in the local spin density (LSDA) and generalized gradient approximations (GGA). To this end, we utilize a database of 132 molecules taken from a recent benchmark study [Hait and Head-Gordon, Phys. Chem. Chem. Phys., 2018, 20, 19800] to assess the influence of SIE on polarizabilities by comparing results with accurate reference data. Our results confirm that the general overestimation of molecular polarizabilities by these density functional approximations can be attributed to SIE. However, removing SIE using the Perdew–Zunger self-interaction-correction (PZ-SIC) method, implemented using the Fermi–Löwdin Orbital SIC approach, leads to an underestimation of molecular polarizabilities, showing that PZ-SIC overcorrects when combined with LSDA or GGA. Application of a recently proposed locally scaled SIC [Zope, et al., J. Chem. Phys., 2019, 151, 214108] is found to provide more accurate polarizabilities. We attribute this to the ability of the local scaling scheme to selectively correct for SIE in the regions of space where the correction is needed most.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of Texas at El Paso, TX (United States)
  2. Unidad Academica de Física, Universidad Autónoma de Zacatecas (Mexico)
  3. Central Michigan Univ., Mount Pleasant, MI (United States)
Publication Date:
Research Org.:
Univ. of Texas at El Paso, TX (United States); Central Michigan Univ., Mount Pleasant, MI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1850803
Alternate Identifier(s):
OSTI ID: 1813895
Grant/Contract Number:  
SC0002168; SC0018331
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 23; Journal Issue: 34; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Akter, Sharmin, Vargas, Jorge A., Sharkas, Kamal, Peralta, Juan E., Jackson, Koblar A., Baruah, Tunna, and Zope, Rajendra R. How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?. United States: N. p., 2021. Web. doi:10.1039/d0cp06512a.
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Akter, Sharmin, Vargas, Jorge A., Sharkas, Kamal, Peralta, Juan E., Jackson, Koblar A., Baruah, Tunna, & Zope, Rajendra R. How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?. United States. https://doi.org/10.1039/d0cp06512a
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Akter, Sharmin, Vargas, Jorge A., Sharkas, Kamal, Peralta, Juan E., Jackson, Koblar A., Baruah, Tunna, and Zope, Rajendra R. Tue . "How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?". United States. https://doi.org/10.1039/d0cp06512a. https://www.osti.gov/servlets/purl/1850803.
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@article{osti_1850803,
title = {How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?},
author = {Akter, Sharmin and Vargas, Jorge A. and Sharkas, Kamal and Peralta, Juan E. and Jackson, Koblar A. and Baruah, Tunna and Zope, Rajendra R.},
abstractNote = {Herein, we examine the effect of removing self-interaction error (SIE) on the calculation of molecular polarizabilities in the local spin density (LSDA) and generalized gradient approximations (GGA). To this end, we utilize a database of 132 molecules taken from a recent benchmark study [Hait and Head-Gordon, Phys. Chem. Chem. Phys., 2018, 20, 19800] to assess the influence of SIE on polarizabilities by comparing results with accurate reference data. Our results confirm that the general overestimation of molecular polarizabilities by these density functional approximations can be attributed to SIE. However, removing SIE using the Perdew–Zunger self-interaction-correction (PZ-SIC) method, implemented using the Fermi–Löwdin Orbital SIC approach, leads to an underestimation of molecular polarizabilities, showing that PZ-SIC overcorrects when combined with LSDA or GGA. Application of a recently proposed locally scaled SIC [Zope, et al., J. Chem. Phys., 2019, 151, 214108] is found to provide more accurate polarizabilities. We attribute this to the ability of the local scaling scheme to selectively correct for SIE in the regions of space where the correction is needed most.},
doi = {10.1039/d0cp06512a},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 34,
volume = 23,
place = {United States},
year = {Tue Aug 10 00:00:00 EDT 2021},
month = {Tue Aug 10 00:00:00 EDT 2021}
}
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