Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

Masato Kobayashi*, Hiromi Nakai

*この研究の対応する著者

研究成果: Article査読

110 被引用数 (Scopus)

抄録

We have reported the divide-and-conquer (DC)-based linear-scaling correlation treatment of coupled-cluster method with single and double excitations (CCSD) [Kobayashi and Nakai, J. Chem. Phys. 129, 044103 (2009)]. In the DC-CCSD method, the CCSD equations derived from subsystem orbitals are solved for each subsystem in order to obtain the total correlation energy by summing up subsystem contributions using energy density analysis. In this study, we extend the DC-CCSD method for treating noniterative perturbative triple excitations using CCSD T1 and T2 amplitudes, namely, CCSD(T). In the DC-CCSD(T) method, the so-called (T) corrections are also computed for each subsystem. Numerical assessments indicate that DC-CCSD(T) reproduces the CCSD(T) results with high accuracy and significantly less computational cost. We further extend the DC-based correlation method to renormalized CCSD(T) [Kowalski and Piecuch, J. Chem. Phys. 113, 18 (2000)] for avoiding the divergence that occurs in multireference problems such as bond dissociation.

本文言語English
論文番号114108
ジャーナルJournal of Chemical Physics
131
11
DOI
出版ステータスPublished - 2009

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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