{"paper":{"title":"Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.str-el","authors_text":"Andrew J. Millis, Chris A. Marianetti, Hyowon Park","submitted_at":"2013-10-22T01:41:06Z","abstract_excerpt":"A full implementation of the $ab$ $initio$ density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform total energy calculations and structural relaxations is proposed and implemented. The method is applied to the structural and metal-insulator transitions of the rare earth nickelate perovskites as a function of rare earth ion, pressure, and temperature. In contrast to previous DFT and DFT+$U$ theories, the present method accounts for the experimentally observed structure of $La$NiO$_3$ and the insulating nature of the other perovskites, and quantitatively reproduces th"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1310.5772","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":""},"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"}