Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation
- Department of Chemistry, University of California, Berkeley, California 94720 (United States)
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an antisymmetric geminal power reference, two features not present in traditional coupled cluster that facilitate a nearly exact description of the strong electron correlations in minimal-basis N{sub 2} bond breaking. In double-ζ treatments of the HF and H{sub 2}O bond dissociations, where both weak and strong correlations are important, this polynomial cost method proves more accurate than either traditional coupled cluster or complete active space perturbation theory. These preliminary successes suggest a deep connection between the ways in which cluster operators and Jastrow factors encode correlation.
- OSTI ID:
- 22251497
- Journal Information:
- Journal of Chemical Physics, Vol. 139, Issue 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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