{"paper":{"title":"SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Andrew J Medford, Ben Comer, Lucas R Timmerman, Phanish Suryanarayana, Shashikant Kumar, Tian Tian","submitted_at":"2024-11-27T03:43:04Z","abstract_excerpt":"Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides advantages in handling complex boundary conditions and scaling to very large systems by allowing for the efficient use of large-scale supercomputers and linear-scaling methods that circumvent the cubic scaling bottleneck. The SPARC-X project (https://github.com/SPARC-X) provides highly efficient and portable real-space DFT codes for a wide range of first principle"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2411.18024","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/2411.18024/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"}