TY - JOUR
T1 - Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions
AU - Nakano, Masahiko
AU - Yoshikawa, Takeshi
AU - Hirata, So
AU - Seino, Junji
AU - Nakai, Hiromi
N1 - Publisher Copyright:
© 2017 Wiley Periodicals, Inc.
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.
KW - divide-and-conquer method
KW - electron-correlation theory
KW - linear-scaling
KW - tensor contraction engine
UR - http://www.scopus.com/inward/record.url?scp=85030231196&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85030231196&partnerID=8YFLogxK
U2 - 10.1002/jcc.24912
DO - 10.1002/jcc.24912
M3 - Article
C2 - 28795766
AN - SCOPUS:85030231196
SN - 0192-8651
VL - 38
SP - 2520
EP - 2527
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 29
ER -