Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations

Akter, Sharmin; Yamamoto, Yoh; Zope, Rajendra R.; Baruah, Tunna

doi:10.1063/5.0041265

Title: Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations

Journal Article · Fri Mar 19 00:00:00 EDT 2021 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0041265· OSTI ID:1767138

Akter, Sharmin ^[1];

^[1];

^[1]

Univ. of Texas at El Paso, TX (United States)

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.

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Research Organization:: Univ. of Texas at El Paso, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE

Grant/Contract Number:: SC0018331; SC0002168

OSTI ID:: 1767138

Alternate ID(s):: OSTI ID: 1771813

Journal Information:: Journal of Chemical Physics, Vol. 154, Issue 11; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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