{"paper":{"title":"Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"Interacting-bath dynamical embedding assembles accurate molecular Green's functions from small frequency-dependent baths solved independently.","cross_cats":["physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Christian Venturella, Jiachen Li, Tianyu Zhu","submitted_at":"2026-04-03T15:57:32Z","abstract_excerpt":"We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from atom-centered impurities, we construct bath representations that capture the frequency-dependent entanglement between the impurity and its environment and can be systematically improved via the construction of cluster-specific natural orbitals. Utilizing a $GW$ or coupled-cluster Green's function solver, the self-energy of the full system is assembled from all em"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"ibDET provides accurate spectral properties with much reduced cost for a broad range of systems, including conjugated molecules and nanoclusters. Compared with full-system results, the errors in the predicted ionization potentials and electron affinities are around 0.1 eV or smaller, while each embedding problem includes only a small fraction of the total orbital space.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"That the frequency-dependent bath representations constructed from atom-centered impurities, when solved independently and assembled, faithfully reproduce the full-system self-energy without significant truncation errors from the chosen cluster size or natural-orbital selection.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"ibDET assembles the full molecular Green's function from multiple small interacting-bath embedding calculations, delivering spectral properties with ~0.1 eV accuracy at far lower cost than full-system methods.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"Interacting-bath dynamical embedding assembles accurate molecular Green's functions from small frequency-dependent baths solved independently.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"46cf3a8193d1913c9544435640d04986f61d0691505dbce5d45d7c59e8488a77"},"source":{"id":"2604.03137","kind":"arxiv","version":2},"verdict":{"id":"33afafca-c5c2-4f80-8b1d-68d3ee3a23ba","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-13T18:57:21.244353Z","strongest_claim":"ibDET provides accurate spectral properties with much reduced cost for a broad range of systems, including conjugated molecules and nanoclusters. Compared with full-system results, the errors in the predicted ionization potentials and electron affinities are around 0.1 eV or smaller, while each embedding problem includes only a small fraction of the total orbital space.","one_line_summary":"ibDET assembles the full molecular Green's function from multiple small interacting-bath embedding calculations, delivering spectral properties with ~0.1 eV accuracy at far lower cost than full-system methods.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"That the frequency-dependent bath representations constructed from atom-centered impurities, when solved independently and assembled, faithfully reproduce the full-system self-energy without significant truncation errors from the chosen cluster size or natural-orbital selection.","pith_extraction_headline":"Interacting-bath dynamical embedding assembles accurate molecular Green's functions from small frequency-dependent baths solved independently."},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2604.03137/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":2,"snapshot_sha256":"cb5c0b3f87e00e364f0a791c770d53480bf71324ae5cf811bcaba2616f110067"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}