{"paper":{"title":"Thermal Fundamental Gap Predictions in DFT via Optimally Tuned Hybrids","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"physics.chem-ph","authors_text":"Gil Amoyal, Leeor Kronik, Stefano Pittalis, Tim Gould","submitted_at":"2026-06-29T01:57:33Z","abstract_excerpt":"Predicting electronic fundamental gaps at finite temperature has remained conceptually and practically challenging. We address this in three connected steps. First, we extend generalized Kohn--Sham hybrid density functional theory to thermal ensembles, deriving a Mermin generalized Kohn--Sham framework from a thermal one-particle auxiliary system and an exact density-functional remainder. Second, via an extension of Janak's theorem that holds rigorously in this framework, we recast Hirata's thermal-quasiparticle picture as a thermal orbital gap estimator and derive a closed low-temperature for"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2606.29696","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/2606.29696/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"}