期刊
JOURNAL OF CHEMICAL PHYSICS
卷 149, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5053605
关键词
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资金
- Department of Energy [DE-FG02-04ER15523]
- Welch Foundation Chair [C-0036]
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012575]
Methods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combination of symmetry projection for strong correlation and coupled cluster theory for weak correlation offers tantalizing promise to account for both on an equal footing. In order to do so, however, the coupled cluster portion of the wave function must be optimized in the presence of the symmetry projection. This paper discusses how this may be accomplished, and shows the importance of doing so for both the Hubbard model Hamiltonian and the molecular Hamiltonian, all with a computational scaling comparable to that of traditional coupled cluster theory. Published by AIP Publishing.
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