Suppr超能文献

一种可线性扩展至数万个核心的全线性响应方法。

A Fully Linear Response Method That Scales Linearly up to Tens of Thousands of Cores.

作者信息

Umari Paolo

机构信息

Dipartimento di Fisica e Astronomia, Università di Padova, Padova I-35131, Italy.

CNR-IOM Democritos, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerchei, Trieste I-34149, Italy.

出版信息

J Phys Chem A. 2022 Jun 2;126(21):3384-3391. doi: 10.1021/acs.jpca.2c01328. Epub 2022 May 18.

Abstract

We present a GW approach that is based on the evaluation of the linear response of the actions of the and operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction on a dedicated basis. For a given orbital, the self-energy is found by summing terms relative to a set of points in the real-space simulation cell. This permits us to easily control the ratio of the accuracy to the computational cost. A trivial parallelization strategy allows strong linear scaling up to tens of thousands of computing cores.

摘要

我们提出了一种基于对和算符作用的线性响应进行评估的GW方法。通过这种方式,我们避免了对空单粒子轨道的求和,并且不必在专用基组上明确构建屏蔽库仑相互作用。对于给定的轨道,通过对实空间模拟单元中一组点的相关项求和来找到自能。这使我们能够轻松控制精度与计算成本的比率。一种简单的并行化策略允许在多达数万个计算核心上实现强大的线性扩展。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0360/9169063/6e0bf5a7ae9e/jp2c01328_0001.jpg

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验