期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4768241
关键词
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资金
- National Science Foundation [CHE-1047577, CHE-1011360]
- Department of Defense (Office of the Director of Defense Research and Engineering) through a National Security Science and Engineering Faculty Fellowship
- DOE Computational Science Graduate Fellowship [DE-FG02-97ER25308]
- 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 [1011360] Funding Source: National Science Foundation
The manipulation of the rank-four tensor of double excitation amplitudes represents a challenge to the efficient implementation of many electronic structure methods. We present a proof of concept for the approximation of doubles amplitudes in the tensor hypercontraction (THC) representation. In particular, we show how THC can be used to both reduce the scaling with respect to molecular size of coupled cluster singles and doubles (CCSD) (and related methods) by two orders [from O(N-6) to O(N-4)] and remove the memory bottleneck associated with storage of the doubles amplitudes. The accuracy of correlated methods as integral and amplitude approximations are introduced is examined. For a set of 20 small molecules, single and double-excitation configuration interaction (CISD), quadratic CISD (QCISD), and CCSD correlation energies could be reproduced with millihartree accuracy after the introduction of these approximations. Our approach exploits otherwise hidden factorizable tensor structure in both the electron repulsion integrals and the wavefunction coefficients and should be applicable with suitable modifications to many methods in electronic structure theory. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4768241]
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