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

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.利用图解微扰理论对分子与周期性固体开展精准从头算模拟，是量子化学、凝聚态物理与材料科学领域的重要研究方向。本文介绍开源软件包Green的WeakCoupling（弱耦合）模块，该模块实现了完全自洽的图解弱耦合模拟方案，可在有限温度形式体系下处理真实材料体系。本代码采用宽松的MIT许可协议进行授权。我们提供自洽GW（scGW）与自洽二阶格林函数微扰理论（GF2）求解器、分析工具及后处理方法。本文汇总了所实现的全部理论方法，并为模拟运行提供背景知识、教程与实操指南。