{"paper":{"title":"The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.dis-nn","cond-mat.mtrl-sci","cond-mat.str-el","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Hossein Mirhosseini, J\\\"urg Hutter, Matthias Krack, Thomas D. K\\\"uhne, Tiziano M. A. M\\\"uller","submitted_at":"2026-06-09T16:24:46Z","abstract_excerpt":"Reliable density-functional simulations require numerical settings whose residual errors are smaller than the chemical and materials trends being interpreted. In CP2K/Quickstep, this requirement is complicated by the joint use of atom-centered Gaussian basis sets and norm-conserving pseudopotentials: a code-to-code discrepancy usually contains both contributions. We present the UZH protocol, a closed-loop CP2K workflow that calibrates molecularly optimized Gaussian basis sets on small molecules, validates the resulting settings in unary-crystal equation-of-state benchmarks, identifies whether "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2606.11064","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2606.11064/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"}