{"paper":{"title":"XPS core-level chemical shift by ab initio many-body theory","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","cond-mat.other"],"primary_cat":"physics.chem-ph","authors_text":"Beno\\^it Skl\\'enard, Florient Moevus, Iskander Mukatayev, Jing Li, Valerio Olevano","submitted_at":"2022-08-17T15:00:47Z","abstract_excerpt":"X-ray photoemission spectroscopy (XPS) provides direct information on the atomic composition and stoichiometry by measuring core electron binding energies. Moreover, according to the shift of the binding energy, so-called chemical shift, the precise chemical type of bonds can be inferred, which brings additional information on the local structure. In this work, we present a theoretical study of the chemical shift firstly by comparing different theories, from Hartree-Fock (HF) and density-functional theory (DFT) to many-body perturbation theory (MBPT) approaches like the GW approximation and it"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2208.08335","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2208.08335/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"}