Symmetry adaptation for self-consistent many-body calculations

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

Computer Physics Communications Pub Date : 2024-10-16 DOI:10.1016/j.cpc.2024.109401

引用次数: 0

Abstract

The exploitation of space group symmetries in numerical calculations of periodic crystalline solids accelerates calculations and provides physical insight. We present results for a space-group symmetry adaptation of electronic structure calculations within the finite-temperature self-consistent GW method along with an efficient parallelization scheme on accelerators. Our implementation employs the simultaneous diagonalization of the Dirac characters of the orbital representation. Results show that symmetry adaptation in self-consistent many-body codes results in substantial improvements of the runtime, and that block diagonalization on top of a restriction to the irreducible wedge results in additional speedup.

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自洽多体计算的对称性调整

在周期性晶体固体的数值计算中利用空间群对称性可加快计算速度并提供物理洞察力。我们介绍了在有限温度自洽 GW 方法中对电子结构计算进行空间群对称性调整的结果，以及在加速器上的高效并行化方案。我们的实现方法采用了轨道表示的狄拉克特征的同时对角化。结果表明，自洽多体代码中的对称性适应可大幅改善运行时间，而在限制不可还原楔的基础上进行分块对角化可进一步提速。

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.