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

IF 7.2 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2024-09-19 DOI:10.1016/j.cpc.2024.109380

Sergei Iskakov , Chia-Nan Yeh , Pavel Pokhilko , Yang Yu , Lei Zhang , Gaurav Harsha , Vibin Abraham , Ming Wen , Munkhorgil Wang , Jacob Adamski , Tianran Chen , Emanuel Gull , Dominika Zgid

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引用次数: 0

Abstract

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.

Program summary

Program Title: Green/WeakCoupling

CPC Library link to program files: https://doi.org/10.17632/2ysyhzww6t.1

Developer's repository link: https://github.com/Green-Phys/green-mbpt

Programming language: C++17, CUDA, Python

Licensing provisions: MIT License

External routines/libraries: MPI >= 3.0, BLAS, Eigen >= 3.4.0, cmake >= 3.18, cuBLAS.

Nature of problem: The simulation of periodic solids and molecules using diagrammatic perturbation theory

Solution method: We present an open-source implementation of the fully self-consistent finite-temperature many-body perturbation theory formalism at the GW and second-order perturbation theory level.

查看原文本刊更多论文

格林/弱耦合：实现分子和固体的完全自洽有限温度多体扰动理论

利用图解扰动理论对分子和周期性固体进行精确的非原位模拟是量子化学、凝聚态物理和材料科学领域的一项重要任务。本文介绍了开源软件包 Green 的 WeakCoupling 模块，它实现了完全自洽的图解弱耦合模拟，能够在有限温度形式主义下处理真实材料。代码采用 MIT 许可授权。我们提供自洽 GW（scGW）和自洽二阶格林函数扰动理论（GF2）求解器、分析工具和后处理方法。本文总结了所实施的理论方法，并提供了运行模拟的背景、教程和实际说明：Green/WeakCouplingCPC Library 程序文件链接：https://doi.org/10.17632/2ysyhzww6t.1Developer's repository 链接：https://github.com/Green-Phys/green-mbptProgramming 语言：C++17、CUDA、Python许可条款：MIT 许可外部例程/库：MPI >= 3.0, BLAS, Eigen >= 3.4.0, cmake >= 3.18, cuBLAS.Nature of problem: The simulation of periodic solids and molecules using diagrammatic perturbation theorySolution method：我们提出了一个在 GW 和二阶扰动理论水平上完全自洽的有限温度多体扰动理论形式主义的开源实现。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.