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Computerized implementation of higher‐order electron‐correlation methods and their linear‐scaling divide‐and‐conquer extensions
Author(s) -
Nakano Masahiko,
Yoshikawa Takeshi,
Hirata So,
Seino Junji,
Nakai Hiromi
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24912
Subject(s) - electronic correlation , divide and conquer algorithms , scaling , computer science , perturbation (astronomy) , perturbation theory (quantum mechanics) , linear scale , correlation , wave function , electron , algorithm , physics , mathematics , quantum mechanics , geometry , geodesy , geography
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.