{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2021:YTYTUNQES2H4SESMIKZ4Y7FW3V","short_pith_number":"pith:YTYTUNQE","schema_version":"1.0","canonical_sha256":"c4f13a3604968fc9124c42b3cc7cb6dd4a0e62060f3df02407c72d9e5b446bb3","source":{"kind":"arxiv","id":"2102.04756","version":2},"attestation_state":"computed","paper":{"title":"Calculating DMFT forces in ab-initio ultrasoft pseudopotential formalism","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.str-el","authors_text":"Cedric Weber, Evgeny Plekhanov, Nicola Bonini","submitted_at":"2021-02-09T11:00:21Z","abstract_excerpt":"In this paper, we show how to calculate analytical atomic forces within self-consistent density functional theory + dynamical mean-field theory (DFT+DMFT) approach in the case when ultra-soft or norm-conserving pseudopotentials are used. We show how to treat the non-local projection terms arising within the pseudopotential formalism and circumvent the problem of non-orthogonality of the Kohn-Sham eigenvectors. Our approach is, in principle, independent of the DMFT solver employed, and here was tested with the Hubbard I solver. We benchmark our formalism by comparing against the forces calculat"},"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":"2102.04756","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.str-el","submitted_at":"2021-02-09T11:00:21Z","cross_cats_sorted":["cond-mat.mtrl-sci"],"title_canon_sha256":"29de8cd7e9e075b29fd05920f560f7da1dbee935a71f6fb33f9f5a9a5f36ed75","abstract_canon_sha256":"289e5b40d638e899ada77eae27cd65e85045ac96652be711031affaf8a6cd910"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T03:41:38.396722Z","signature_b64":"bveNMZh+wexnEtKLkx04VVUP1SPnVabjFCyZu1UGs3L9rvZgwfgkjwDt/I5uV5VjQvBx5RdHfSADkuO/mLloDg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"c4f13a3604968fc9124c42b3cc7cb6dd4a0e62060f3df02407c72d9e5b446bb3","last_reissued_at":"2026-07-05T03:41:38.396334Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T03:41:38.396334Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Calculating DMFT forces in ab-initio ultrasoft pseudopotential formalism","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.str-el","authors_text":"Cedric Weber, Evgeny Plekhanov, Nicola Bonini","submitted_at":"2021-02-09T11:00:21Z","abstract_excerpt":"In this paper, we show how to calculate analytical atomic forces within self-consistent density functional theory + dynamical mean-field theory (DFT+DMFT) approach in the case when ultra-soft or norm-conserving pseudopotentials are used. We show how to treat the non-local projection terms arising within the pseudopotential formalism and circumvent the problem of non-orthogonality of the Kohn-Sham eigenvectors. Our approach is, in principle, independent of the DMFT solver employed, and here was tested with the Hubbard I solver. We benchmark our formalism by comparing against the forces calculat"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2102.04756","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2102.04756/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"},"aliases":[{"alias_kind":"arxiv","alias_value":"2102.04756","created_at":"2026-07-05T03:41:38.396388+00:00"},{"alias_kind":"arxiv_version","alias_value":"2102.04756v2","created_at":"2026-07-05T03:41:38.396388+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2102.04756","created_at":"2026-07-05T03:41:38.396388+00:00"},{"alias_kind":"pith_short_12","alias_value":"YTYTUNQES2H4","created_at":"2026-07-05T03:41:38.396388+00:00"},{"alias_kind":"pith_short_16","alias_value":"YTYTUNQES2H4SESM","created_at":"2026-07-05T03:41:38.396388+00:00"},{"alias_kind":"pith_short_8","alias_value":"YTYTUNQE","created_at":"2026-07-05T03:41:38.396388+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/YTYTUNQES2H4SESMIKZ4Y7FW3V","json":"https://pith.science/pith/YTYTUNQES2H4SESMIKZ4Y7FW3V.json","graph_json":"https://pith.science/api/pith-number/YTYTUNQES2H4SESMIKZ4Y7FW3V/graph.json","events_json":"https://pith.science/api/pith-number/YTYTUNQES2H4SESMIKZ4Y7FW3V/events.json","paper":"https://pith.science/paper/YTYTUNQE"},"agent_actions":{"view_html":"https://pith.science/pith/YTYTUNQES2H4SESMIKZ4Y7FW3V","download_json":"https://pith.science/pith/YTYTUNQES2H4SESMIKZ4Y7FW3V.json","view_paper":"https://pith.science/paper/YTYTUNQE","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2102.04756&json=true","fetch_graph":"https://pith.science/api/pith-number/YTYTUNQES2H4SESMIKZ4Y7FW3V/graph.json","fetch_events":"https://pith.science/api/pith-number/YTYTUNQES2H4SESMIKZ4Y7FW3V/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/YTYTUNQES2H4SESMIKZ4Y7FW3V/action/timestamp_anchor","attest_storage":"https://pith.science/pith/YTYTUNQES2H4SESMIKZ4Y7FW3V/action/storage_attestation","attest_author":"https://pith.science/pith/YTYTUNQES2H4SESMIKZ4Y7FW3V/action/author_attestation","sign_citation":"https://pith.science/pith/YTYTUNQES2H4SESMIKZ4Y7FW3V/action/citation_signature","submit_replication":"https://pith.science/pith/YTYTUNQES2H4SESMIKZ4Y7FW3V/action/replication_record"}},"created_at":"2026-07-05T03:41:38.396388+00:00","updated_at":"2026-07-05T03:41:38.396388+00:00"}