Year: 2022
Type: article
Abstract: Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems. On the other hand, single-reference methods, such as configuration interaction or coupled cluster theory, can handle weakly correlated problems but cannot properly account for strong correlations. Ideally, we would like to combine these techniques in a symmetry-projected coupled cluster approach, but this is far from straightforward. In this work, we provide an alternative formulation to identify the so-called disentangled cluster operators, which arise when we combine these two methodological strands. Our formulation shows promising results for model systems and small molecules.
Source: The Journal of Chemical Physics
DOI: 10.1063/5.0080165
Institution: Rice University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4213064793