{"paper":{"title":"Unitary transformations within density matrix embedding approaches: A novel perspective on the self-consistent scheme for electronic structure calculation","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cond-mat.str-el","authors_text":"Benjamin Lasorne, Emmanuel Fromager, Matthieu Sauban\\`ere, Quentin Mar\\'ecat","submitted_at":"2023-06-13T09:24:27Z","abstract_excerpt":"In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the Hamiltonian, determined through a self-consistently determined, unitary reflection $\\mathbf{R}[\\gamma]$. This enables the extraction of all reduced properties of the system from a smaller, accurately solved embedding cluster, and to systematically reconstruct the reduced density matrix of the system. This process ensures that both extended and embedded systems sat"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2306.07641","kind":"arxiv","version":2},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2306.07641/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}