{"paper":{"title":"Accurate and efficient computation of the Kohn-Sham orbital kinetic energy density in the full-potential linearized augmented plane wave method","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Lin-Hui Ye","submitted_at":"2015-01-07T08:31:53Z","abstract_excerpt":"The Kohn-Sham orbital kinetic energy density $\\tau_\\sigma(\\vec{r}) = \\sum_{i} w_{i\\sigma} \\big|\\nabla \\psi_{i\\sigma}(\\vec{r}) \\big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use by density functional theory. We present a computational scheme of $\\tau_\\sigma(\\vec{r})$ for full-potential linearized augmented plane wave method. Our scheme is highly accurate and efficient and easy to implement to existing computer code. To illustrate its performance, we construct the Becke-Johnson meta-GGA exchange potentials for Be, Ne, Mg, Ar, Ca, Zn,"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1501.01390","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"}