Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations
Abstract
Density functional approximations (DFAs) are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from benzene to pentacene using the Fermi–Löwdin orbital-based self-interaction corrected (FLOSIC) density functional method. The orbital by orbital self-interaction correction corrects for the overestimation tendency of DFAs. The polarizabilities calculated with FLOSIC-DFA are, however, overly corrected. We also tested the recently developed locally scaled self-interaction correction (LSIC) method on polyacenes. The local-scaling method applies full SIC in the one-electron regions and restores the proper behavior of the SIC exchange–correlation functionals in the uniform density limit. The results show that LSIC removes the overcorrection tendency of the FLOSIC-DFA and produces results that are in excellent agreement with reference coupled-cluster single and double values. The vertical ionization potentials with LSIC also show good agreement with available experimental values.
- Authors:
-
- Univ. of Texas at El Paso, TX (United States)
- Publication Date:
- Research Org.:
- Univ. of Texas at El Paso, TX (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE
- OSTI Identifier:
- 1767138
- Alternate Identifier(s):
- OSTI ID: 1771813
- Grant/Contract Number:
- SC0018331; SC0002168
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 154; Journal Issue: 11; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Akter, Sharmin, Yamamoto, Yoh, Zope, Rajendra R., and Baruah, Tunna. Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations. United States: N. p., 2021.
Web. doi:10.1063/5.0041265.
Akter, Sharmin, Yamamoto, Yoh, Zope, Rajendra R., & Baruah, Tunna. Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations. United States. https://doi.org/10.1063/5.0041265
Akter, Sharmin, Yamamoto, Yoh, Zope, Rajendra R., and Baruah, Tunna. Fri .
"Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations". United States. https://doi.org/10.1063/5.0041265. https://www.osti.gov/servlets/purl/1767138.
@article{osti_1767138,
title = {Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations},
author = {Akter, Sharmin and Yamamoto, Yoh and Zope, Rajendra R. and Baruah, Tunna},
abstractNote = {Density functional approximations (DFAs) are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from benzene to pentacene using the Fermi–Löwdin orbital-based self-interaction corrected (FLOSIC) density functional method. The orbital by orbital self-interaction correction corrects for the overestimation tendency of DFAs. The polarizabilities calculated with FLOSIC-DFA are, however, overly corrected. We also tested the recently developed locally scaled self-interaction correction (LSIC) method on polyacenes. The local-scaling method applies full SIC in the one-electron regions and restores the proper behavior of the SIC exchange–correlation functionals in the uniform density limit. The results show that LSIC removes the overcorrection tendency of the FLOSIC-DFA and produces results that are in excellent agreement with reference coupled-cluster single and double values. The vertical ionization potentials with LSIC also show good agreement with available experimental values.},
doi = {10.1063/5.0041265},
journal = {Journal of Chemical Physics},
number = 11,
volume = 154,
place = {United States},
year = {Fri Mar 19 00:00:00 EDT 2021},
month = {Fri Mar 19 00:00:00 EDT 2021}
}
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