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arXiv:2501.18263 · Advances in quantum chemistry

Tensor network state methods and quantum information theory for strongly correlated molecular systems

Miklós Antal Werner, Andor Menczer, Örs Legeza

Published Mar 26, 2025• 4 citations
arXivHTMLPDF
DOI
10.1016/bs.aiq.2025.02.001

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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}} D 6 h symmetry of benzene.
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We propose a generalized Lanczos method to generate the many-body basis states of quantum lattice models using tensor-network states (TNS). The ground-state wave function is represented as a linear superposition composed from a set of TNS generated by Lanczos iteration. This method improves significantly the accuracy of the tensor-network algorithm and provides an effective way to enlarge the maximal bond dimension of TNS. The ground state such obtained contains significantly more entanglement than each individual TNS, reproducing correctly the logarithmic size dependence of the entanglement entropy in a critical system. The method can be generalized to non-Hamiltonian systems and to the calculation of low-lying excited states, dynamical correlation functions, and other physical properties of strongly correlated systems.