{"paper":{"title":"Deriving the Redfield equation for electronically open molecules","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Bendik Stoa Sannes, Ida-Marie Hoyvik, Jacob Pedersen","submitted_at":"2024-06-24T08:33:13Z","abstract_excerpt":"We introduce a formalism to describe fractional charging of a molecule due to interactions with its environment. The interactions which induce fractional charging are contained in the Hamiltonian of the full system (molecule and environment). Such interactions can be singled out by expressing the Hamiltonian in a local spin orbital basis, and they are the main focus of this work. A reduced density operator for the molecule is derived starting from the Liouville-von Neumann equation for the full system by employing an explicitly constructed projection superoperator. By treating the molecule as "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2406.16443","kind":"arxiv","version":1},"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/2406.16443/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"}