{"paper":{"title":"Necessary N-representability Constraints from Time-reversal Symmetry for Periodic Systems","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"David A. Mazziotti, Nicholas C. Rubin","submitted_at":"2016-06-20T19:29:49Z","abstract_excerpt":"The variational calculation of the two-electron reduced density matrix (2-RDM) is extended to periodic molecular systems. If the 2-RDM theory is extended to the periodic case without consideration of time-reversal symmetry, however, it can yields energies that are significantly lower than the correct energies. We derive and implement linear constraints that enforce time-reversal symmetry on the 2-RDM without destroying its computationally favorable block-diagonal structure from translational invariance. Time-reversal symmetry is distinct from space-group or spin (SU(2)) symmetries which can be"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1606.06262","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"}