Scaling up the transcorrelated density matrix renormalization group

[2506.07441] Scaling up the transcorrelated density matrix renormalization group Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Condensed Matter > Strongly Correlated Electrons arXiv:2506.07441 (cond-mat) [Submitted on 9 Jun 2025 ( v1 ), last revised 29 Oct 2025 (this version, v2)] Title: Scaling up the transcorrelated density matrix renormalization group Authors: Benjamin Corbett , Akimasa Miyake View a PDF of the paper titled Scaling up the transcorrelated density matrix renormalization group, by Benjamin Corbett and Akimasa Miyake View PDF HTML (experimental) Abstract: Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their application to larger systems has been hampered by the computational cost. We develop improved techniques for the transcorrelated density matrix renormalization group (DMRG), in which the ground state of the transcorrelated Hamiltonian is represented as a matrix product state (MPS), and demonstrate large-scale calculations of the ground-state energy of the two-dimensional Fermi-Hubbard model. Our developments stem from three technical inventions: (i) constructing matrix product operators (MPO) of transcorrelated Hamiltonians with low bond dimension and high sparsity, (ii) exploiting the entanglement structure of the ground states to increase the accuracy of the MPS representation, and (iii) optimizing the non-linear parameter of the Gutzwiller correlator to mitigate the non-variational nature of the transcorrelated method. We examine systems of size up to $12 \times 12$ lattice sites, four times larger than previous transcorrelated DMRG studies, and demonstrate that transcorrelated DMRG yields significant improvements over standard non-transcorrelated DMRG for equivalent computational effort. Transcorrelated DMRG reduces the error of the ground state energy by $3\times$-$17 \times$, with the smallest improvement seen for a small system at half-filling and the largest improvement in a dilute closed-shell system. Subjects: Strongly Correlated Electrons (cond-mat.str-el) ; Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph) Cite as: arXiv:2506.07441 [cond-mat.str-el] (or arXiv:2506.07441v2 [cond-mat.str-el] for this version) https://doi.org/10.48550/arXiv.2506.07441 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Phys. Rev. B 112 (2025) 165120 Related DOI : https://doi.org/10.1103/nzrt-l2j1 Focus to learn more DOI(s) linking to related resources Submission history From: Benjamin Corbett [ view email ] [v1] Mon, 9 Jun 2025 05:36:59 UTC (96 KB) [v2] Wed, 29 Oct 2025 18:57:13 UTC (108 KB) Full-text links: Access Paper: View a PDF of the paper titled Scaling up the transcorrelated density matrix renormalization group, by Benjamin Corbett and Akimasa Miyake View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.str-el < prev | next > new | recent | 2025-06 Change to browse by: cond-mat physics physics.chem-ph quant-ph References & Citations INSPIRE HEP NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... 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