{"paper":{"title":"Low-cost orbital-based linear-scaling \\emph{ab initio} molecular dynamics for weakly-interacting systems","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph","quant-ph"],"primary_cat":"physics.comp-ph","authors_text":"Hayden Scheiber, Rustam Z. Khaliullin, Yifei Shi","submitted_at":"2018-03-09T04:57:28Z","abstract_excerpt":"Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed optimization of the one-electron density matrix and thus create an efficient orbital-only molecular dynamics method for weakly-interacting systems. An application to liquid water demonstrates that the low computational overhead of the method makes it well-suited for routine simulations whereas its linear-scaling complexity allows to extend first-principle dy"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1803.04536","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"}