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

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2520-2527
Number of pages8
JournalJournal of Computational Chemistry
Volume38
Issue number29
DOIs
Publication statusPublished - 2017 Nov 5

Fingerprint

Polyenes
Electron correlations
Correlation methods
Divide and conquer
Algebra
Tensors
Hydrogen
Scaling
Electron
Higher Order
Engines
Proteins
Perturbation Theory
Costs
Energy
Computational Cost
Contraction
Engine
Tensor
Excitation

Keywords

  • divide-and-conquer method
  • electron-correlation theory
  • linear-scaling
  • tensor contraction engine

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

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title = "Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions",
abstract = "We have implemented a linear-scaling divide-and-conquer (DC)-based higher-order coupled-cluster (CC) and M{\o}ller–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.",
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author = "Masahiko Nakano and Takeshi Yoshikawa and So Hirata and Junji Seino and Hiromi Nakai",
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AU - Nakano, Masahiko

AU - Yoshikawa, Takeshi

AU - Hirata, So

AU - Seino, Junji

AU - Nakai, Hiromi

PY - 2017/11/5

Y1 - 2017/11/5

N2 - 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.

AB - 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.

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