{"paper":{"title":"Can we rely on hybrid-DFT energies of solid-state problems with local-DFT geometries?","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"J. Coutinho, J. D. Gouveia","submitted_at":"2019-02-01T11:33:02Z","abstract_excerpt":"Hybrid functionals often improve considerably the accuracy of density-functional calculations, in particular of quantities resulting from the band structure. In plane-wave (PW) calculations this benefit comes at the cost of an increase in computation time by several orders of magnitude. For this reason, large-scale problems addressed within the PW formalism have to rely on pre-relaxed atomistic geometries, obtained with cheaper local or semi-local exchange-correlation functionals. We investigate how suitable these geometries are when plugged into single-point hybrid-DFT calculations. Based on "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1902.00281","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":""},"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"}