{"paper":{"title":"Atomic electronic structure calculations with Hermite interpolating polynomials","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph","physics.comp-ph"],"primary_cat":"physics.atom-ph","authors_text":"Susi Lehtola","submitted_at":"2023-02-01T13:38:54Z","abstract_excerpt":"We have recently described the implementation of atomic electronic structure calculations within the finite element method with numerical radial basis functions of the form $\\chi_{\\mu}(r)=r^{-1}B_{\\mu}(r)$, where high-order Lagrange interpolating polynomials (LIPs) were used as the shape functions $B_{\\mu}(r)$ [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)]. In this work, we discuss how $\\chi_{\\mu}(r)$ can be evaluated in a stable manner at small $r$ and also revisit the choice of the shape functions $B_{\\mu}(r)$. Three kinds of shape functions are considered: in addition to the $\\mathc"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2302.00440","kind":"arxiv","version":4},"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/2302.00440/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"}