Suppr超能文献

多体量子化学在大规模并行计算机上的应用。

Many-Body Quantum Chemistry on Massively Parallel Computers.

机构信息

Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.

出版信息

Chem Rev. 2021 Feb 10;121(3):1203-1231. doi: 10.1021/acs.chemrev.0c00006. Epub 2020 Dec 11.

Abstract

The deployment of many-body quantum chemistry methods onto massively parallel high-performance computing (HPC) platforms is reviewed. The particular focus is on highly accurate methods that have become popular in predictive description of chemical phenomena, such as the coupled-cluster method. The account of relevant literature is preceded by a discussion of the modern and near-future HPC landscape and the relevant computational traits of the many-body methods, in their canonical and reduced-scaling formulations, that underlie the challenges in their HPC realization.

摘要

本文回顾了多体量子化学方法在大规模并行高性能计算(HPC)平台上的部署。特别关注的是在化学现象的预测描述中变得流行的高精度方法,例如耦合簇方法。在讨论相关文献之前,先讨论了现代和近期的 HPC 格局,以及多体方法的相关计算特征,包括其典型和简化形式,这些都是在 HPC 实现中面临的挑战的基础。

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验