{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2018:4HHBVXEMUBFTIFVDXHYMS6MVQ7","short_pith_number":"pith:4HHBVXEM","schema_version":"1.0","canonical_sha256":"e1ce1adc8ca04b3416a3b9f0c9799587fb9765d2a35a9c53053fd2783f8ed140","source":{"kind":"arxiv","id":"1801.03891","version":1},"attestation_state":"computed","paper":{"title":"The role of non-spherical double counting in DFT+DMFT: total energy and structural optimization of pnictide superconductors","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.str-el"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Alexander Lichtenstein, Alexander Shick, Frank Lechermann, Oleg Kristanovski","submitted_at":"2018-01-11T17:37:34Z","abstract_excerpt":"A simple scheme for avoiding non-spherical double counting in the combination of density func- tional theory with dynamical mean-field theory (DFT+DMFT)is developed. It is applied to total- energy calculations and structural optimization of the pnictide superconductor LaFeAsO. The results are compared to a recently proposed \"exact\" double-counting formulation. Both schemes bring the optimized Fe-As interatomic distance close to the experimental value. This resolves the long stand- ing controversy between DFT+DMFT and experiment for the structural optimization of LaFeAsO."},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"1801.03891","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2018-01-11T17:37:34Z","cross_cats_sorted":["cond-mat.str-el"],"title_canon_sha256":"3ccb99580540d068f0b601281229bba8b4d3dc9e01af736196b89f5f0fd846bc","abstract_canon_sha256":"1bfc84f3ac64fe3cbd8476dcd6b5eb4e00c70776055815b5925c1a1bbcf3b74c"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:14:08.945355Z","signature_b64":"XpFzUt0VErUYNOUC+/XXFl78xi1m7+EhY5JqWNJc6kkwdUmts2eHh1b8Rb9F6HqGJBwio7bf3cLp2HzvtIDPAQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"e1ce1adc8ca04b3416a3b9f0c9799587fb9765d2a35a9c53053fd2783f8ed140","last_reissued_at":"2026-05-18T00:14:08.944819Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:14:08.944819Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"The role of non-spherical double counting in DFT+DMFT: total energy and structural optimization of pnictide superconductors","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.str-el"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Alexander Lichtenstein, Alexander Shick, Frank Lechermann, Oleg Kristanovski","submitted_at":"2018-01-11T17:37:34Z","abstract_excerpt":"A simple scheme for avoiding non-spherical double counting in the combination of density func- tional theory with dynamical mean-field theory (DFT+DMFT)is developed. It is applied to total- energy calculations and structural optimization of the pnictide superconductor LaFeAsO. The results are compared to a recently proposed \"exact\" double-counting formulation. Both schemes bring the optimized Fe-As interatomic distance close to the experimental value. This resolves the long stand- ing controversy between DFT+DMFT and experiment for the structural optimization of LaFeAsO."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1801.03891","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"},"aliases":[{"alias_kind":"arxiv","alias_value":"1801.03891","created_at":"2026-05-18T00:14:08.944901+00:00"},{"alias_kind":"arxiv_version","alias_value":"1801.03891v1","created_at":"2026-05-18T00:14:08.944901+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1801.03891","created_at":"2026-05-18T00:14:08.944901+00:00"},{"alias_kind":"pith_short_12","alias_value":"4HHBVXEMUBFT","created_at":"2026-05-18T12:32:05.422762+00:00"},{"alias_kind":"pith_short_16","alias_value":"4HHBVXEMUBFTIFVD","created_at":"2026-05-18T12:32:05.422762+00:00"},{"alias_kind":"pith_short_8","alias_value":"4HHBVXEM","created_at":"2026-05-18T12:32:05.422762+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/4HHBVXEMUBFTIFVDXHYMS6MVQ7","json":"https://pith.science/pith/4HHBVXEMUBFTIFVDXHYMS6MVQ7.json","graph_json":"https://pith.science/api/pith-number/4HHBVXEMUBFTIFVDXHYMS6MVQ7/graph.json","events_json":"https://pith.science/api/pith-number/4HHBVXEMUBFTIFVDXHYMS6MVQ7/events.json","paper":"https://pith.science/paper/4HHBVXEM"},"agent_actions":{"view_html":"https://pith.science/pith/4HHBVXEMUBFTIFVDXHYMS6MVQ7","download_json":"https://pith.science/pith/4HHBVXEMUBFTIFVDXHYMS6MVQ7.json","view_paper":"https://pith.science/paper/4HHBVXEM","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1801.03891&json=true","fetch_graph":"https://pith.science/api/pith-number/4HHBVXEMUBFTIFVDXHYMS6MVQ7/graph.json","fetch_events":"https://pith.science/api/pith-number/4HHBVXEMUBFTIFVDXHYMS6MVQ7/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/4HHBVXEMUBFTIFVDXHYMS6MVQ7/action/timestamp_anchor","attest_storage":"https://pith.science/pith/4HHBVXEMUBFTIFVDXHYMS6MVQ7/action/storage_attestation","attest_author":"https://pith.science/pith/4HHBVXEMUBFTIFVDXHYMS6MVQ7/action/author_attestation","sign_citation":"https://pith.science/pith/4HHBVXEMUBFTIFVDXHYMS6MVQ7/action/citation_signature","submit_replication":"https://pith.science/pith/4HHBVXEMUBFTIFVDXHYMS6MVQ7/action/replication_record"}},"created_at":"2026-05-18T00:14:08.944901+00:00","updated_at":"2026-05-18T00:14:08.944901+00:00"}