用自相互作用修正的密度泛函近似计算聚并苯的静态偶极极化率
Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations
摘要：
已知密度泛函近似显著高估长链状分子的极化率。采用Fermi-Löwdin轨道自相互作用修正（FLOSIC）密度泛函方法，研究了从苯到并五苯的多并苯分子的静电偶极极化率和垂直电离势.轨道的轨道自相互作用校正密度泛函近似的高估倾向。然而，用FLOSIC-DFA计算的极化率被过度校正。我们还测试了最近开发的本地规模的自相互作用校正（LSIC）方法的聚并苯。局部标度法在单电子区域应用全SIC，并在均匀密度极限下恢复SIC交换相关泛函的适当行为。结果表明，LSIC消除了FLOSIC-DFA的过校正趋势，并产生与参考CCSD值非常一致的结果。垂直电离势与LSIC也表现出良好的协议与现有的实验值。
英文摘要：
Density functional approximations 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 density functional approximations. The polarizabilities calculated with FLOSIC-DFA are however overly corrected. We also tested the recently developed locally-scaled self-interaction correction (LSIC) method on the 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 CCSD values. The vertical ionization potentials with LSIC also show good agreement with available experimental values.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
