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 - Funding Information:
[a] M. Nakano, T. Yoshikawa, H. Nakai Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan [b] S. Hirata Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 [c] S. Hirata, H. Nakai CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan [d] J. Seino, H. Nakai Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555, Japan [e] H. Nakai ESICB, Kyoto University, Kyoto, 615-8520, Japan E-mail: nakai@waseda.jp Contract grant sponsors: “Elements Strategy Initiative to Form Core Research Center” (since 2012), and by the Core Research for Evolutional Science and Technology (CREST) Program “Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory” of the Japan Science and Technology Agency (JST) VC 2017 Wiley Periodicals, Inc.
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
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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 -