期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4876016
关键词
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资金
- DOE [DE-FG02-97ER25308]
- National Science Foundation [CHE-1300497, ACI-1147843, ACI-1047577]
- Department of Defense through a National Security Science and Engineering Faculty Fellowship (Office of the Asst. Sect. of Defense for Research and Engineering)
- NSF CRIF [CHE-0946869]
- Georgia Tech
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1147843] Funding Source: National Science Foundation
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1047577] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1300497] Funding Source: National Science Foundation
We apply orbital-weighted least-squares tensor hypercontraction decomposition of the electron repulsion integrals to accelerate the coupled cluster singles and doubles (CCSD) method. Using accurate and flexible low-rank factorizations of the electron repulsion integral tensor, we are able to reduce the scaling of the most vexing particle-particle ladder term in CCSD from O(N-6) to O(N-5), with remarkably low error. Combined with a T-1-transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation. (C) 2014 AIP Publishing LLC.
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