{"paper":{"title":"Covariant Jacobi-Legendre expansion for total energy calculations within the projector-augmented-wave formalism","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cond-mat.str-el"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Adalberto Fazzio, Bruno Focassio, Michelangelo Domina, Stefano Sanvito, Urvesh Patil","submitted_at":"2024-08-02T14:05:04Z","abstract_excerpt":"Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a given point in space is invariant under global translations and rotations having that point as a centre. Hence, one can construct locally invariant machine-learning density predictors. However, the widely used projector augmented wave (PAW) implementation of DFT requires the evaluation of the one-center augmentation contributions, that are not rotationally invariant. Building on our recently proposed Jacobi-Legendre "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2408.08876","kind":"arxiv","version":2},"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/2408.08876/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"}