{"paper":{"title":"Spin-Adapted TDDFT","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Tai Wang, Xiaoyu Zhang","submitted_at":"2026-05-19T04:47:02Z","abstract_excerpt":"Linear-response TDDFT is widely used for excited states but suffers from spin contamination in spin-conserving and spin-flip channels. We develop a spin-adapted RPA by using tensor equation-of-motion and applying the Wigner-Eckart theorem with tensor decoupling. Casting the RPA Fock matrix and kernels as energy derivatives gives a TDDFT extension. To restore spin-component degeneracy, we use hybrids combining HF exchange with spin-unpolarized pure XC parts. Benchmarks, Cr$_2$ dissociation, and phenol O-H conical intersections demonstrate the method."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2605.19361","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/2605.19361/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"}