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Fragmentation-Based Linear-Scaling Method for Strongly Correlated Systems: Divide-and-Conquer Hartree–Fock–Bogoliubov Method, Its Energy Gradient, and Applications to Graphene Nano-Ribbon Systems

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Submitted:

31 January 2025

Posted:

03 February 2025

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Abstract
This study introduces a fragmentation-based linear-scaling method for strongly correlated systems, specifically the divide-and-conquer Hartree-–Fock-–Bogoliubov (DC-HFB) approach. Two energy gradient formulations of the DC-HFB method are derived and implemented, enabling efficient optimization of molecular geometries in large systems. This method is applied to graphene nanoribbons (GNRs) to explore their geometries and polyradical characters. Numerical results demonstrate that the present DC-HFB method has a potential to treat the static electron correlation and predict diradical character in GNRs, offering new avenues for studying large-scale strongly correlated systems.
Keywords: 
quantum chemistry; electronic structure theory; electron correlation; large system; static correlation; diradical
Subject: 
Chemistry and Materials Science  -   Theoretical Chemistry
Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.

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