{"paper":{"title":"A fast summation method for the DFT-D3 dispersion correction","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.comp-ph","authors_text":"Cheuk Hin Ho, Christoph Ortner, Emine Kucukbenli, Franco Pellegrini, G\\'abor Cs\\'anyi, Mario Geiger, Victoria Valeeva","submitted_at":"2026-07-16T15:15:11Z","abstract_excerpt":"The DFT-D3 dispersion correction is routinely added to machine learning force fields (MLFFs) trained on dispersion-deficient functionals such as PBE. Its environment-dependent pair coefficients, however, break the atom-centered separability that fast summation methods require, forcing practitioners either to truncate D3 or to accept a substantial slowdown. We introduce FourierD3, a method that uses a functional low-rank decomposition to restore this separability and enable particle-mesh evaluation in $O(N\\log N)$ time without a real-space cutoff on the dispersion sum."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.15103","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/2607.15103/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"}