Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids

被引：3

作者：

Iskakov, Sergei ^{[1
]}

Yeh, Chia-Nan ^{[3
]}

Pokhilko, Pavel ^{[2
]}

Yu, Yang ^{[1
]}

Zhang, Lei ^{[1
]}

Harsha, Gaurav ^{[2
]}

Abraham, Vibin ^{[2
]}

Wen, Ming ^{[2
]}

Wang, Munkhorgil ^{[2
]}

Adamski, Jacob ^{[2
]}

Chen, Tianran ^{[4
]}

Gull, Emanuel ^{[1
]}

Zgid, Dominika ^{[1
,2
]}

机构：

[1] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA

[2] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA

[3] Flatiron Inst, Ctr Comp Quantum Phys, 162 5th Ave, New York, NY 10010 USA

[4] West Chester Univ, Dept Phys & Engn, W Chester, PA 19383 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2025年 / 306卷

基金：

美国国家科学基金会;

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; SINGLE-PARTICLE SPECTRUM; HARTREE-FOCK THEORY; EQUATIONS; ENERGY; GAS; EXCHANGE; GW; SEMICONDUCTORS; INTEGRALS;

D O I：

10.1016/j.cpc.2024.109380

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The accurate ab-initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and materials science. In this article, we present the WeakCoupling module of the open-source software package Green, , which implements fully self-consistent diagrammatic weak coupling simulations, capable of dealing with real materials in the finite-temperature formalism. The code is licensed under the permissive MIT license. We provide self-consistent GW (scGW) and self-consistent second-order Green's function perturbation theory (GF2) solvers, analysis tools, and post-processing methods. This paper summarizes the theoretical methods implemented and provides background, tutorials and practical instructions for running simulations.

引用

页数：12

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