2021/03/08 by Sharmin Akter, Yoh Yamamoto, Rajendra R. Zope +1
Chemistry · Engineering · Physics and Astronomy · #Density functional theory #Dipole #Electronic density #Fullerene Chemistry and Applications #Ionization #Orbital-free density functional theory #Organic Electronics and Photovoltaics #Pentacene #Polarizability #Synthesis and Properties of Aromatic Compounds #cond-mat.mtrl-sci #physics.chem-ph
paper · pdf · doi:10.1063/5.0041265
17 pages, 4 figures, 2 tables
arxiv created 2021/03/08 · arxiv updated 2021/03/10 · openalex created_date 2021/03/15 · openalex publication_date 2021/03/19 · openalex updated_date 2026/08/05
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.