{"paper":{"title":"Parameterless stopping criteria for recursive density matrix expansions","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","math.NA","physics.chem-ph"],"primary_cat":"physics.comp-ph","authors_text":"Anastasia Kruchinina, Elias Rudberg, Emanuel H. Rubensson","submitted_at":"2015-07-08T10:15:17Z","abstract_excerpt":"Parameterless stopping criteria for recursive polynomial expansions to construct the density matrix in electronic structure calculations are proposed. Based on convergence order estimation the new stopping criteria automatically and accurately detect when the calculation is dominated by numerical errors and continued iteration does not improve the result. Difficulties in selecting a stopping tolerance and appropriately balancing it in relation to parameters controlling the numerical accuracy are avoided. Thus, our parameterless stopping criteria stands in contrast to the standard approach to s"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1507.02087","kind":"arxiv","version":3},"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"}