期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 1, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4855255
关键词
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资金
- Laboratory Directed Research and Development program at Sandia National Laboratories
- U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as O(n(5)) operations and O(n(3)) memory for n electrons. We derive a new algorithm that reduces its scaling to O(n(3)) operations and O(n(2)) memory using controlled approximations and a new self-consistent field that approximates Brueckner coupled-cluster doubles theory with RPA+SOSEX, referred to as Brueckner RPA theory. The algorithm comparably reduces the scaling of second-order Moller-Plesset perturbation theory with smaller cost prefactors than RPA+SOSEX. Within a semiempirical model, we study H-2 dissociation to test accuracy and H-n rings to verify scaling. (C) 2014 AIP Publishing LLC.
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