Affiliation:
1. Ghent University
2. SAP Security Research
3. University of New Brunswick
Abstract
We employ tensor network methods for the study of the seniority
quantum number – defined as the number of unpaired electrons in a
many-body wave function – in molecular systems. Seniority-zero methods
recently emerged as promising candidates to treat strong static
correlations in molecular systems, but are prone to deficiencies related
to dynamical correlation and dispersion. We systematically resolve these
deficiencies by increasing the allowed seniority number using tensor
network methods. In particular, we investigate the number of unpaired
electrons needed to correctly describe the binding of the neon and
nitrogen dimer and the \mathbf{D_{6h}}D6h
symmetry of benzene.
Funder
Canada Foundation for Innovation
Fonds Wetenschappelijk Onderzoek
Cited by
6 articles.
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