{"paper":{"title":"Conditional probability density functional theory for solids","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"Conditional probability density functional theory applied to periodic solids reveals d-orbital correlations in CsV3Sb5 that standard DFT misses.","cross_cats":["cond-mat.str-el","physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"E. K. U. Gross, Kieron Burke, Peiwei You, Ryan Pederson","submitted_at":"2026-05-13T09:18:05Z","abstract_excerpt":"A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT calculation. We present the first results for extended materials with periodic boundary conditions. We demonstrate that CP-DFT works on weakly correlated materials (Na, Si). When applied to the prototypical Kagome material $CsV_3Sb_5$, we find $d$-orbital correlations that are not captured by standard DFT. Such distribution leads to a positive finding probabilit"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"When applied to the prototypical Kagome material CsV3Sb5, we find d-orbital correlations that are not captured by standard DFT. Such distribution leads to a positive finding probability between two separated electrons and an enhanced charge density wave signal, suggesting a useful approach for strongly correlated systems.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"The conditional probability density functional theory functional and its periodic-boundary implementation remain accurate when applied to the d-orbital physics of CsV3Sb5.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"CP-DFT on periodic solids gives the exchange-correlation hole directly, exposing d-orbital correlations in CsV3Sb5 that standard DFT misses and that enhance charge-density-wave signals.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"Conditional probability density functional theory applied to periodic solids reveals d-orbital correlations in CsV3Sb5 that standard DFT misses.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"c0cfb7a729e6883a4035ac1a7b45cd0d8c1213802e7aaffd862a21b656f847b4"},"source":{"id":"2605.13226","kind":"arxiv","version":1},"verdict":{"id":"9ea48870-4604-4bb5-ad97-cbec4e9537cd","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-14T18:54:31.367852Z","strongest_claim":"When applied to the prototypical Kagome material CsV3Sb5, we find d-orbital correlations that are not captured by standard DFT. Such distribution leads to a positive finding probability between two separated electrons and an enhanced charge density wave signal, suggesting a useful approach for strongly correlated systems.","one_line_summary":"CP-DFT on periodic solids gives the exchange-correlation hole directly, exposing d-orbital correlations in CsV3Sb5 that standard DFT misses and that enhance charge-density-wave signals.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"The conditional probability density functional theory functional and its periodic-boundary implementation remain accurate when applied to the d-orbital physics of CsV3Sb5.","pith_extraction_headline":"Conditional probability density functional theory applied to periodic solids reveals d-orbital correlations in CsV3Sb5 that standard DFT misses."},"references":{"count":34,"sample":[{"doi":"","year":2015,"title":"R. O. Jones, Density functional theory: Its origins, rise to prominence, and future, Rev. Mod. Phys.87, 897 (2015)","work_id":"82098102-dd95-4dc5-be38-5d6d98a87ccd","ref_index":1,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":2014,"title":"K. Lejaeghere, V. V. Speybroeck, G. V. Oost, and S. Cot- tenier, Error estimates for solid-state density-functional theory predictions: An overview by means of the ground- state elemental crystals, Cr","work_id":"f1e248c8-d05c-4433-9b94-6fc11d82f82b","ref_index":2,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":2023,"title":"A. D. Kaplan, M. Levy, and J. P. Perdew, The predic- tive power of exact constraints and appropriate norms in density functional theory, Annual Review of Physical Chemistry74, 193 (2023)","work_id":"4e4ec28d-3e46-4b24-9d77-885427318196","ref_index":3,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":1995,"title":"K. Burke and J. P. Perdew, Real-space analysis of the exchange-correlation energy, International Journal of Quantum Chemistry56, 199 (1995). 6","work_id":"30854552-d432-4b59-a5fd-4aa8def9f089","ref_index":4,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":1995,"title":"J. P. Perdew, A. Savin, and K. Burke, Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory, Phys. Rev. A51, 4531 (1995)","work_id":"7bcab5be-dcce-45f1-9e7b-b19ace0de791","ref_index":5,"cited_arxiv_id":"","is_internal_anchor":false}],"resolved_work":34,"snapshot_sha256":"bb9e7f804893ee59722304e9f96f7488797c09e3ea12249b8e1257d96fb7ecb1","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"}