{"paper":{"title":"Transcorrelated Theory with Pseudopotentials","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Ali Alavi, Daniel Kats, Evelin Martine Corvid Christlmaier, J. Philip Haupt, Kristoffer Simula, Maria-Andreea Filip, Pablo Lopez-Rios","submitted_at":"2024-12-08T10:34:30Z","abstract_excerpt":"The transcorrelated (TC) method performs a similarity transformation on the\n  electronic Schr\\\"odinger equation via Jastrow factorization of the wave function. This\n  has demonstrated significant advancements in computational\n  electronic structure theory by\n  improving basis set convergence and compactifying the description of the wave function. In\n  this work, we introduce a new approach that incorporates pseudopotentials (PPs) into the\n  TC framework, significantly accelerating Jastrow factor optimization and reducing\n  computational costs. Our results for ionization potentials, atomization"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2412.05885","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/2412.05885/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"}