Development of the Bethe-Salpeter method considering second-order corrections for a GW electron-hole interaction kernel

被引：9

作者：

Yamada, Satoka ^{[1
]}

Noguchi, Yoshifumi ^{[1
]}

Ishii, Kohei ^{[2
]}

Hirose, Daichi ^{[2
]}

Sugino, Osamu ^{[2
]}

Ohno, Kaoru ^{[3
]}

机构：

[1] Shizuoka Univ, Grad Sch Engn, Dept Appl Chem & Biochem Engn, 3-5-1 Johoku, Hamamatsu, Shizuoka 4328561, Japan

[2] Univ Tokyo, Inst Solid State Phys, 5-1-5 Kashiwanoha, Kashiwa, Chiba 2778581, Japan

[3] Yokohama Natl Univ, Grad Sch Engn, Dept Phys, 79-5 Tokiwadai, Yokohama, Kanagawa 2408501, Japan

来源：

PHYSICAL REVIEW B | 2022年 / 106卷 / 04期

基金：

日本学术振兴会;

关键词：

OPTICAL-PROPERTIES; GREENS-FUNCTION; QUASI-PARTICLE; ABSORPTION; SPECTRA; EXCITATIONS; INSULATORS; ENERGIES;

D O I：

10.1103/PhysRevB.106.045113

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We derive two second-order exchange terms in the GW electron-hole interaction kernel. The contributions of these terms have been neglected in the conventional GW + Bethe-Salpeter method, and we implement them in an all-electron mixed basis program. To reveal the effect of these terms, we apply them to 28 molecules of Thiel's benchmark set and compare the S-1 excitation energies with those obtained from the conventional GW + Bethe-Salpeter method. In addition, using the exciton analysis method with exciton wave functions, we estimate the expectation values for each term in the GW electron-hole interaction kernel. The contribution of the two second-order exchange terms is approximately 0.1-0.2 eV at the exciton states of the n -> pi* transition; however, the contributions are smaller for the pi -> pi*and pi -> Rydberg transitions. Our findings reveal that the errors of the conventional GW + Bethe-Salpeter method are potentially reduced by considering these terms; however, the extent of the corrections is insufficient for the underestimated excitation energies. We believe that our findings are a significant step towards advancing the conventional GW + Bethe-Salpeter method.

引用

页数：13

共 52 条

[21] GWΓ plus Bethe-Salpeter equation approach for photoabsorption spectra: Importance of self-consistent GWΓ calculations in small atomic systems [J].