{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2014:D3XORUZJR7EPZ5YXH3UBNCELAN","short_pith_number":"pith:D3XORUZJ","schema_version":"1.0","canonical_sha256":"1eeee8d3298fc8fcf7173ee816888b03607819732894c2f03c52a19270eb54d6","source":{"kind":"arxiv","id":"1403.3860","version":1},"attestation_state":"computed","paper":{"title":"A DFT-based Molecular Transport Implementation in ADF/BAND","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"C.J.O. Verzijl, J.M. Thijssen","submitted_at":"2014-03-15T23:40:52Z","abstract_excerpt":"We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results for several example systems. As a proof of concept, we first discuss transport calculations on 1D chains of Li and Al atoms. We then present a detailed study of BDT and archetypal molecular wires from the OPE-family, sandwiched between 3D Au contacts, comparing well with results from the literature. Our implementation further allows us to make a comparison of"},"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":"1403.3860","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2014-03-15T23:40:52Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"9aa35aa1da7aa1b315f56a8475038068403e688477e9e9aee54d40b0b42391d9","abstract_canon_sha256":"979515b7eed7e20af950a531bb6f562c8088301876f53e0d79d7782b1915b636"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T02:56:13.293285Z","signature_b64":"aeHZRLM+butZTjeAvx8+GSdyCEkMa738O8sDtjxb8PSkMJW1dJJlY4tAozJ2f93pHWn4WhzxMtEep3/Ogo9rCA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"1eeee8d3298fc8fcf7173ee816888b03607819732894c2f03c52a19270eb54d6","last_reissued_at":"2026-05-18T02:56:13.292659Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T02:56:13.292659Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"A DFT-based Molecular Transport Implementation in ADF/BAND","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"C.J.O. Verzijl, J.M. Thijssen","submitted_at":"2014-03-15T23:40:52Z","abstract_excerpt":"We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results for several example systems. As a proof of concept, we first discuss transport calculations on 1D chains of Li and Al atoms. We then present a detailed study of BDT and archetypal molecular wires from the OPE-family, sandwiched between 3D Au contacts, comparing well with results from the literature. Our implementation further allows us to make a comparison of"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1403.3860","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":"1403.3860","created_at":"2026-05-18T02:56:13.292748+00:00"},{"alias_kind":"arxiv_version","alias_value":"1403.3860v1","created_at":"2026-05-18T02:56:13.292748+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1403.3860","created_at":"2026-05-18T02:56:13.292748+00:00"},{"alias_kind":"pith_short_12","alias_value":"D3XORUZJR7EP","created_at":"2026-05-18T12:28:25.294606+00:00"},{"alias_kind":"pith_short_16","alias_value":"D3XORUZJR7EPZ5YX","created_at":"2026-05-18T12:28:25.294606+00:00"},{"alias_kind":"pith_short_8","alias_value":"D3XORUZJ","created_at":"2026-05-18T12:28:25.294606+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/D3XORUZJR7EPZ5YXH3UBNCELAN","json":"https://pith.science/pith/D3XORUZJR7EPZ5YXH3UBNCELAN.json","graph_json":"https://pith.science/api/pith-number/D3XORUZJR7EPZ5YXH3UBNCELAN/graph.json","events_json":"https://pith.science/api/pith-number/D3XORUZJR7EPZ5YXH3UBNCELAN/events.json","paper":"https://pith.science/paper/D3XORUZJ"},"agent_actions":{"view_html":"https://pith.science/pith/D3XORUZJR7EPZ5YXH3UBNCELAN","download_json":"https://pith.science/pith/D3XORUZJR7EPZ5YXH3UBNCELAN.json","view_paper":"https://pith.science/paper/D3XORUZJ","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1403.3860&json=true","fetch_graph":"https://pith.science/api/pith-number/D3XORUZJR7EPZ5YXH3UBNCELAN/graph.json","fetch_events":"https://pith.science/api/pith-number/D3XORUZJR7EPZ5YXH3UBNCELAN/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/D3XORUZJR7EPZ5YXH3UBNCELAN/action/timestamp_anchor","attest_storage":"https://pith.science/pith/D3XORUZJR7EPZ5YXH3UBNCELAN/action/storage_attestation","attest_author":"https://pith.science/pith/D3XORUZJR7EPZ5YXH3UBNCELAN/action/author_attestation","sign_citation":"https://pith.science/pith/D3XORUZJR7EPZ5YXH3UBNCELAN/action/citation_signature","submit_replication":"https://pith.science/pith/D3XORUZJR7EPZ5YXH3UBNCELAN/action/replication_record"}},"created_at":"2026-05-18T02:56:13.292748+00:00","updated_at":"2026-05-18T02:56:13.292748+00:00"}