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Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model
被引:82
作者:
Eriksen, Janus J.
[1
]
Baudin, Pablo
[1
]
Ettenhuber, Patrick
[1
]
Kristensen, Kasper
[1
]
Kjaergaard, Thomas
[1
]
Jorgensen, Poul
[1
]
机构:
[1] Aarhus Univ, Dept Chem, qLEAP Ctr Theoret Chem, DK-8000 Aarhus C, Denmark
基金:
欧洲研究理事会;
关键词:
PARALLEL IMPLEMENTATION;
EFFICIENT;
5TH-ORDER;
SINGLES;
D O I:
10.1021/acs.jctc.5b00086
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
We propose a reformulation of the traditional (T) triples correction to the coupled cluster singles and doubles (CCSD) energy in terms of local Hartree-Fock (FM orbitals such that its structural form aligns with our recently developed linear-scaling divide expand consolidate (DEC) coupled cluster family of local correlation methods. In a DEC-CCSD(T) calculation, a basis of local occupied and virtual HF orbitals is used to partition the correlated calculation on the full system into a number of independent atomic fragment and pair fragment calculations, each performed within a truncated set of the complete Orbital space. In return, this leads to a massively parallel algorithm for the evaluation of the DEC-CCSD(T) correlation energy, which formally scales linearly with the site of the full system and has a tunable precision with respect to a conventional CCSD(T) calculation via a single energy-based input threshold. The theoretical developments are supported by proof of concept DEC-CCSD(T) calculations on a series of medium-sized molecular systems.
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页码:2984 / 2993
页数:10
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