Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.
Chem Rev. 2021 Feb 10;121(3):1203-1231. doi: 10.1021/acs.chemrev.0c00006. Epub 2020 Dec 11.
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.
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。