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Coupled Cluster Downfolding Methods: the effect of double commutator terms on the accuracy of ground-state energies | | Nicholas P. Bauman
; Karol Kowalski
; | | Date: |
22 Oct 2021 | | Abstract: | Downfolding coupled cluster (CC) techniques have recently been introduced
into quantum chemistry as a tool for the dimensionality reduction of the
many-body quantum problem. As opposed to earlier formulations in physics and
chemistry based on the concept of effective Hamiltonians, the appearance of the
downfolded Hamiltonians is a natural consequence of the single-reference
exponential parametrization of the wave function. In this paper, we discuss the
impact of higher-order terms originating in double commutators. In analogy to
previous studies, we consider the case when only one- and two-body interactions
are included in the downfolded Hamiltonians. We demonstrate the efficiency of
the many-body expansions involving single and double commutators for the
unitary extension of the downfolded Hamiltonians on the example of the
beryllium atom, and bond-breaking processes in the Li2 and H2O molecules. For
the H2O system, we also analyze energies obtained with downfolding procedures
as functions of the active space size. | | Source: | arXiv, 2110.12077 | | Services: | Forum | Review | PDF | Favorites | |
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