{"paper":{"title":"Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"Different exact-exchange fractions for density and energy reduce self-interaction errors in transition-metal oxides.","cross_cats":["cond-mat.str-el","physics.chem-ph","physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Abhirup Patra, Adrienn Ruzsinszky, Harshan Reddy Gopidi, Jianwei Sun, John P. Perdew, Pieremanuele Canepa, Ruiqi Zhang, Yanyong Wang","submitted_at":"2025-06-25T17:31:01Z","abstract_excerpt":"Density functional theory (DFT) in chemistry and materials science aims for \"chemical accuracy,\" but this goal is challenged by the need to approximate the exact exchange-correlation (XC) energy functional. The r$^2$SCAN, meta-generalized gradient approximation to the XC functional fulfills 17 exact constraints of the XC energy, and has significantly boosted prediction accuracy for molecules and materials. However, r$^2$SCAN remains inadequate at predicting properties of open \\textit{d} and \\textit{f} transition-metal strongly correlated compounds, such as band gaps, magnetic moments, and oxid"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"r²SCANY@r²SCANX improves upon the r²SCAN predictions for 20 highly correlated oxides and even outperforms the highly parameterized DFT(r²SCAN)+U method.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"The premise that a single pair of global exact-exchange fractions (X for density, Y for energy) chosen once on a small set will simultaneously correct both functional-driven and density-driven self-interaction errors across diverse transition-metal oxides without introducing compensating errors or requiring further system-specific adjustment.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"Different exact-exchange fractions for density and energy reduce self-interaction errors in transition-metal oxides.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"7a3c60b1f3be63ea034fca9bb77e524f64884c89411bae6caf48bc3c2a8b8bb8"},"source":{"id":"2506.20635","kind":"arxiv","version":4},"verdict":{"id":"702ea1f6-9821-4e00-8fe5-48511bb4ee77","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-19T07:38:12.164300Z","strongest_claim":"r²SCANY@r²SCANX improves upon the r²SCAN predictions for 20 highly correlated oxides and even outperforms the highly parameterized DFT(r²SCAN)+U method.","one_line_summary":"r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"The premise that a single pair of global exact-exchange fractions (X for density, Y for energy) chosen once on a small set will simultaneously correct both functional-driven and density-driven self-interaction errors across diverse transition-metal oxides without introducing compensating errors or requiring further system-specific adjustment.","pith_extraction_headline":"Different exact-exchange fractions for density and energy reduce self-interaction errors in transition-metal oxides."},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2506.20635/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":179,"sample":[{"doi":"","year":1965,"title":"W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965)","work_id":"3d740a86-3ae1-49d8-b512-0bda0ffd289b","ref_index":1,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":2013,"title":"J. E. Saal, S. Kirklin, M. Aykol, B. Meredig, and C. Wolverton, JOM 65, 1501 (2013)","work_id":"2bd07540-aa85-479d-82de-491ddb3e8a3f","ref_index":2,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":2013,"title":"A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, APL Mater. 1, 011002 (2013)","work_id":"3a8681c6-ca01-4159-a4e8-a69602931c08","ref_index":3,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":2018,"title":"A. Zunger, Nat. Rev. Chem. 2, 1 (2018)","work_id":"54e0b6cb-076c-42c8-82af-2b7192c4cc16","ref_index":4,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":2020,"title":"C. W. Park and C. Wolverton, Phys. Rev. Mater. 4, 063801 (2020)","work_id":"5ae6b710-2a16-4cce-99bb-a8ae7710132d","ref_index":5,"cited_arxiv_id":"","is_internal_anchor":false}],"resolved_work":179,"snapshot_sha256":"848fc47e711f59bf88e18e51d093c14202c9b3b9d74ff6d27afcf76e207512c9","internal_anchors":0},"formal_canon":{"evidence_count":2,"snapshot_sha256":"00361bfc516e6362bcd9deedcba57068665abead10319e3795fabc5c00122734"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}