{"paper":{"title":"Structural and electronic properties of solid molecular hydrogen from many-electron theories","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Ali Alavi, Andreas Gr\\\"uneis, Ke Liao, Tong Shen, Xin-Zheng Li","submitted_at":"2020-11-18T20:20:15Z","abstract_excerpt":"We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals are fully optimized on the level of second-order perturbation theory, demonstrating that previously employed structures optimized on the level of approximate density functionals exhibit errors in the H$_2$ bond lengths that cause significant discrepancies in the computed quasi particle band gaps and vibrational frequencies compared to experiment. Using the new"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2011.09529","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/2011.09529/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"}