{"paper":{"title":"Point-Defect Optical Transitions and Thermal Ionization Energies from Quantum Monte Carlo Methods: Application to F-center Defect in MgO","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Elif Ertekin, Jeffrey C. Grossman, Lucas K. Wagner","submitted_at":"2012-10-02T22:19:43Z","abstract_excerpt":"We present an approach to calculation of point defect optical and thermal ionization energies based on the highly accurate quantum Monte Carlo methods. The use of an inherently many-body theory that directly treats electron correlation offers many improvements over the typically-employed density functional theory Kohn-Sham description. In particular, the use of quantum Monte Carlo methods can help overcome the band gap problem and obviate the need for ad-hoc corrections. We demonstrate our approach to the calculation of the optical and thermal ionization energies of the F-center defect in magn"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1210.0940","kind":"arxiv","version":1},"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"}