The Fermi-Lowdin self-interaction correction for ionization energies of organic molecules

被引：15

作者：

Adhikari, Santosh ^{[1
]}

Santra, Biswajit ^{[1
]}

Ruan, Shiqi ^{[1
]}

Bhattarai, Puskar ^{[1
]}

Nepal, Niraj K. ^{[1
]}

Jackson, Koblar A. ^{[2
]}

Ruzsinszky, Adrienn ^{[1
]}

机构：

[1] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA

[2] Cent Michigan Univ, Adv Mat Program, Dept Phys & Sci, Mt Pleasant, MI 48859 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2020年 / 153卷 / 18期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; GW APPROXIMATION; EXCHANGE; POTENTIALS; BENCHMARK; ACCURATE; STATES; SETS;

D O I：

10.1063/5.0024776

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously underestimate them compared to quasi-particle calculations. The inaccuracy for the HO is attributed to SIE inherent in DFAs. We assessed the IE based on Perdew-Zunger self-interaction correction on 14 small to moderate-sized organic molecules relevant in organic electronics and polymer donor materials. Although self-interaction corrected DFAs were found to significantly improve the IE relative to the uncorrected DFAs, they overestimate. However, when the self-interaction correction is interiorly scaled using a function of the iso-orbital indicator z(sigma), only the regions where SIE is significant get a correction. We discuss these approaches and show how these methods significantly improve the description of the HO eigenvalue for the organic molecules.

引用

页数：11

共 87 条

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