Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

Masahiko Nakano, Takeshi Yoshikawa, So Hirata, Junji Seino, Hiromi Nakai

研究成果: Article査読

8 被引用数 (Scopus)

抄録

We have implemented a linear-scaling divide-and-conquer (DC)-based higher-order coupled-cluster (CC) and Møller–Plesset perturbation theories (MPPT) as well as their combinations automatically by means of the tensor contraction engine, which is a computerized symbolic algebra system. The DC-based energy expressions of the standard CC and MPPT methods and the CC methods augmented with a perturbation correction were proposed for up to high excitation orders [e.g., CCSDTQ, MP4, and CCSD(2)TQ]. The numerical assessment for hydrogen halide chains, polyene chains, and first coordination sphere (C1) model of photoactive yellow protein has revealed that the DC-based correlation methods provide reliable correlation energies with significantly less computational cost than that of the conventional implementations.

本文言語English
ページ(範囲)2520-2527
ページ数8
ジャーナルJournal of Computational Chemistry
38
29
DOI
出版ステータスPublished - 2017 11 5

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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