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 language | English (US) |
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Pages (from-to) | 2520-2527 |
Number of pages | 8 |
Journal | Journal of Computational Chemistry |
Volume | 38 |
Issue number | 29 |
DOIs | |
State | Published - Nov 5 2017 |
Keywords
- divide-and-conquer method
- electron-correlation theory
- linear-scaling
- tensor contraction engine
ASJC Scopus subject areas
- General Chemistry
- Computational Mathematics