{"paper":{"title":"Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v-representable densities","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.other","physics.atom-ph","quant-ph"],"primary_cat":"physics.chem-ph","authors_text":"Eli Kraisler, Guy Makov, Itzhak Kelson, Nathan Argaman","submitted_at":"2010-11-20T08:06:56Z","abstract_excerpt":"In the framework of Kohn-Sham density-functional theory, systems with ground-state densities that are not pure-state v-representable in the non-interacting reference system (PSVR) occur frequently. In the present contribution, a new algorithm, which allows the solution of such systems, is proposed. It is shown that the use of densities which do not correspond to a ground state of their non-interacting reference system is forbidden. As a consequence, the proposed algorithm considers only non-interacting ensemble v-representable densities. The Fe atom, a well-known non-PSVR system, is used as an"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1011.4564","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"}