5 years ago

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

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions
Junji Seino, So Hirata, Hiromi Nakai, Takeshi Yoshikawa, Masahiko Nakano
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. © 2017 Wiley Periodicals, Inc. Higher-order coupled-cluster (CC) and Møller–Plesset (MP) perturbation theories were implemented by the tensor contraction engine, a computerized symbolic algebra system, and extended to the linear-scaling divide-and-conquer (DC) approach. The computational accuracy and efficiency of these methods were examined for hydrogen halides and their zig-zag chains. These methods achieved a quasi-linear-scaling computational cost with respect to the system size without loss of accuracy.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24912

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