{"paper":{"title":"Physics-Constrained Self-Energy Warm Starts for Charge-Self-Consistent DFT+DMFT: Application to Iron at Core Conditions","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["physics.geo-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Li Zhu, Rishi Rao","submitted_at":"2025-12-31T18:55:30Z","abstract_excerpt":"Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we develop a physics-constrained machine-learning warm start for realistic DFT+DMFT: E(3)-equivariant graph neural networks predict a compact, real-valued representation of the local self-energy and Fermi level -- \\{\\,$\\Sigma(\\infty),\\,\\Sigma_\\ell,\\,E_f\\,$\\} -- tied to the known high-frequency and analytic structure of $\\Sigma(i\\omega_n)$, and used to initialize the "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2512.25061","kind":"arxiv","version":3},"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/2512.25061/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"}