{"paper":{"title":"The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies","license":"http://creativecommons.org/licenses/by/4.0/","headline":"Adding three-body Axilrod-Teller-Muto terms to XDM dispersion corrections produces the most accurate exfoliation energies yet for layered materials using semi-local functionals.","cross_cats":["physics.chem-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Adrian F. Rumson, Erin R. Johnson, Kyle R. Bryenton","submitted_at":"2026-04-08T00:32:14Z","abstract_excerpt":"Accurate predictions of exfoliation energies and lattice constants of layered materials hinge on a correct description of London dispersion physics. Modern a posteriori dispersion corrections in density-functional theory (DFT), such as the exchange-hole dipole moment (XDM) model, capture the proper asymptotic behaviour at long range while making use of damping functions to prevent unphysical divergence at short range. In the united-atom limit, the dispersion energy is damped to a finite, non-zero value by both the canonical Becke--Johnson (BJ) damping function and the new Z-damping function. X"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"inclusion of three-body interactions via the Axilrod--Teller--Muto (ATM) term further improves the computed exfoliation energies for both XDM(BJ) and XDM(Z), yielding the best performance achieved on LM26 using semi-local functionals to date, relative to reference data from the random-phase approximation.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"The LM26 benchmark and RPA reference values are sufficiently accurate and representative to establish that the observed improvements reflect genuine physical correctness rather than benchmark-specific fitting.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"Adding Axilrod-Teller-Muto three-body terms to XDM dispersion corrections with BJ or Z damping yields the best semi-local DFT exfoliation energies on the LM26 benchmark relative to RPA references.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"Adding three-body Axilrod-Teller-Muto terms to XDM dispersion corrections produces the most accurate exfoliation energies yet for layered materials using semi-local functionals.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"9b73db90701fb911663341fc7579617d05864dbffa8504d14c5410bf08f9b7e6"},"source":{"id":"2604.06539","kind":"arxiv","version":3},"verdict":{"id":"a12596e6-2397-41a5-9934-5275d62aec0d","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-12T01:50:45.937359Z","strongest_claim":"inclusion of three-body interactions via the Axilrod--Teller--Muto (ATM) term further improves the computed exfoliation energies for both XDM(BJ) and XDM(Z), yielding the best performance achieved on LM26 using semi-local functionals to date, relative to reference data from the random-phase approximation.","one_line_summary":"Adding Axilrod-Teller-Muto three-body terms to XDM dispersion corrections with BJ or Z damping yields the best semi-local DFT exfoliation energies on the LM26 benchmark relative to RPA references.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"The LM26 benchmark and RPA reference values are sufficiently accurate and representative to establish that the observed improvements reflect genuine physical correctness rather than benchmark-specific fitting.","pith_extraction_headline":"Adding three-body Axilrod-Teller-Muto terms to XDM dispersion corrections produces the most accurate exfoliation energies yet for layered materials using semi-local functionals."},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2604.06539/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"}