{"paper":{"title":"Offset-corrected $\\Delta$-Kohn-Sham scheme for the prediction of X-ray photoelectron spectra of molecules and solids","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Lars Pastewka, Michael Moseler, Michael Walter","submitted_at":"2015-11-20T14:27:28Z","abstract_excerpt":"Absolute binding energies of core electrons in molecules and bulk materials can be efficiently calculated by spin paired density-function theory employing a $\\Delta$ Kohn-Sham ($\\Delta$KS) scheme corrected by offsets that are highly transferable. These offsets depend on core level and atomic species and can be determined by comparing $\\Delta$KS energies to experimental molecular X-ray photoelectron spectra. We demonstrate the correct prediction of absolute and relative binding energies on a wide range of molecules, metals and insulators."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1511.06610","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"}