{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2002:SFVSGIKRHABEA6QGJRTGF35CSK","short_pith_number":"pith:SFVSGIKR","canonical_record":{"source":{"id":"cond-mat/0206551","kind":"arxiv","version":1},"metadata":{"license":"","primary_cat":"cond-mat.mes-hall","submitted_at":"2002-06-27T21:12:07Z","cross_cats_sorted":[],"title_canon_sha256":"444702979035fad40b8313a950752b2ee3abbe8395b09c008c855918c73e4029","abstract_canon_sha256":"3ee9258d8791850cf4a476b2c02e2012c37912336ddc1d7970e1b07b062f70e0"},"schema_version":"1.0"},"canonical_sha256":"916b2321513802407a064c6662efa292aee928f15c909583e8c7226a1a90b729","source":{"kind":"arxiv","id":"cond-mat/0206551","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"cond-mat/0206551","created_at":"2026-05-18T01:06:59Z"},{"alias_kind":"arxiv_version","alias_value":"cond-mat/0206551v1","created_at":"2026-05-18T01:06:59Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.cond-mat/0206551","created_at":"2026-05-18T01:06:59Z"},{"alias_kind":"pith_short_12","alias_value":"SFVSGIKRHABE","created_at":"2026-05-18T12:25:51Z"},{"alias_kind":"pith_short_16","alias_value":"SFVSGIKRHABEA6QG","created_at":"2026-05-18T12:25:51Z"},{"alias_kind":"pith_short_8","alias_value":"SFVSGIKR","created_at":"2026-05-18T12:25:51Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2002:SFVSGIKRHABEA6QGJRTGF35CSK","target":"record","payload":{"canonical_record":{"source":{"id":"cond-mat/0206551","kind":"arxiv","version":1},"metadata":{"license":"","primary_cat":"cond-mat.mes-hall","submitted_at":"2002-06-27T21:12:07Z","cross_cats_sorted":[],"title_canon_sha256":"444702979035fad40b8313a950752b2ee3abbe8395b09c008c855918c73e4029","abstract_canon_sha256":"3ee9258d8791850cf4a476b2c02e2012c37912336ddc1d7970e1b07b062f70e0"},"schema_version":"1.0"},"canonical_sha256":"916b2321513802407a064c6662efa292aee928f15c909583e8c7226a1a90b729","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T01:06:59.309856Z","signature_b64":"XVvDHLQspwVwAgyetTwN5vXrNXPk9zZbGgvKmDwxITpRl4LPW9GXIFTe8Rp0idb4zHsZVJhLcHNIqF6bx5lYCQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"916b2321513802407a064c6662efa292aee928f15c909583e8c7226a1a90b729","last_reissued_at":"2026-05-18T01:06:59.309179Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T01:06:59.309179Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"cond-mat/0206551","source_version":1,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T01:06:59Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"bcVIJ1+C7WKBWEwLVjqgPRp0dqgbU6FK24MLaqONWU59YuGaZWsgAek/So9/zY9PwA+7sN0QSMBE3/0/vM/aAg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-29T14:58:12.829716Z"},"content_sha256":"fc221f417c92e6b09d4fad0e81763275d4378b52c2d95d70a757131b982636fc","schema_version":"1.0","event_id":"sha256:fc221f417c92e6b09d4fad0e81763275d4378b52c2d95d70a757131b982636fc"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2002:SFVSGIKRHABEA6QGJRTGF35CSK","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"First-Principles Analysis of Molecular Conduction Using Quantum Chemistry Software","license":"","headline":"","cross_cats":[],"primary_cat":"cond-mat.mes-hall","authors_text":"Avik W. Ghosh, Prashant Damle, Supriyo Datta","submitted_at":"2002-06-27T21:12:07Z","abstract_excerpt":"We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to describe electronic transport under an applied bias. Standard quantum chemistry software is used to calculate the self-consistent field using density functional theory (DFT). Such close coupling to standard quantum chemistry software not only makes the procedure simple to implement but also makes the relation between the I-V characteristics and the chemistry of"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0206551","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"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T01:06:59Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"i3m47Ry/SHmfvUzNOo3pi6mHvGi3Mxn4zz5Sxlgj8zCPl+bzB2Lnmn4DAGbGI2tuU1gZ/6mwYkFPaEZCI62UCg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-29T14:58:12.830434Z"},"content_sha256":"4fa3e10b8abc2cd2480f3f580f72406a11418444e58ce538f12e79c5ba7e1a0b","schema_version":"1.0","event_id":"sha256:4fa3e10b8abc2cd2480f3f580f72406a11418444e58ce538f12e79c5ba7e1a0b"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/SFVSGIKRHABEA6QGJRTGF35CSK/bundle.json","state_url":"https://pith.science/pith/SFVSGIKRHABEA6QGJRTGF35CSK/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/SFVSGIKRHABEA6QGJRTGF35CSK/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-05-29T14:58:12Z","links":{"resolver":"https://pith.science/pith/SFVSGIKRHABEA6QGJRTGF35CSK","bundle":"https://pith.science/pith/SFVSGIKRHABEA6QGJRTGF35CSK/bundle.json","state":"https://pith.science/pith/SFVSGIKRHABEA6QGJRTGF35CSK/state.json","well_known_bundle":"https://pith.science/.well-known/pith/SFVSGIKRHABEA6QGJRTGF35CSK/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2002:SFVSGIKRHABEA6QGJRTGF35CSK","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"3ee9258d8791850cf4a476b2c02e2012c37912336ddc1d7970e1b07b062f70e0","cross_cats_sorted":[],"license":"","primary_cat":"cond-mat.mes-hall","submitted_at":"2002-06-27T21:12:07Z","title_canon_sha256":"444702979035fad40b8313a950752b2ee3abbe8395b09c008c855918c73e4029"},"schema_version":"1.0","source":{"id":"cond-mat/0206551","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"cond-mat/0206551","created_at":"2026-05-18T01:06:59Z"},{"alias_kind":"arxiv_version","alias_value":"cond-mat/0206551v1","created_at":"2026-05-18T01:06:59Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.cond-mat/0206551","created_at":"2026-05-18T01:06:59Z"},{"alias_kind":"pith_short_12","alias_value":"SFVSGIKRHABE","created_at":"2026-05-18T12:25:51Z"},{"alias_kind":"pith_short_16","alias_value":"SFVSGIKRHABEA6QG","created_at":"2026-05-18T12:25:51Z"},{"alias_kind":"pith_short_8","alias_value":"SFVSGIKR","created_at":"2026-05-18T12:25:51Z"}],"graph_snapshots":[{"event_id":"sha256:4fa3e10b8abc2cd2480f3f580f72406a11418444e58ce538f12e79c5ba7e1a0b","target":"graph","created_at":"2026-05-18T01:06:59Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"paper":{"abstract_excerpt":"We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to describe electronic transport under an applied bias. Standard quantum chemistry software is used to calculate the self-consistent field using density functional theory (DFT). Such close coupling to standard quantum chemistry software not only makes the procedure simple to implement but also makes the relation between the I-V characteristics and the chemistry of","authors_text":"Avik W. Ghosh, Prashant Damle, Supriyo Datta","cross_cats":[],"headline":"","license":"","primary_cat":"cond-mat.mes-hall","submitted_at":"2002-06-27T21:12:07Z","title":"First-Principles Analysis of Molecular Conduction Using Quantum Chemistry Software"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0206551","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:fc221f417c92e6b09d4fad0e81763275d4378b52c2d95d70a757131b982636fc","target":"record","created_at":"2026-05-18T01:06:59Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"3ee9258d8791850cf4a476b2c02e2012c37912336ddc1d7970e1b07b062f70e0","cross_cats_sorted":[],"license":"","primary_cat":"cond-mat.mes-hall","submitted_at":"2002-06-27T21:12:07Z","title_canon_sha256":"444702979035fad40b8313a950752b2ee3abbe8395b09c008c855918c73e4029"},"schema_version":"1.0","source":{"id":"cond-mat/0206551","kind":"arxiv","version":1}},"canonical_sha256":"916b2321513802407a064c6662efa292aee928f15c909583e8c7226a1a90b729","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"916b2321513802407a064c6662efa292aee928f15c909583e8c7226a1a90b729","first_computed_at":"2026-05-18T01:06:59.309179Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T01:06:59.309179Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"XVvDHLQspwVwAgyetTwN5vXrNXPk9zZbGgvKmDwxITpRl4LPW9GXIFTe8Rp0idb4zHsZVJhLcHNIqF6bx5lYCQ==","signature_status":"signed_v1","signed_at":"2026-05-18T01:06:59.309856Z","signed_message":"canonical_sha256_bytes"},"source_id":"cond-mat/0206551","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:fc221f417c92e6b09d4fad0e81763275d4378b52c2d95d70a757131b982636fc","sha256:4fa3e10b8abc2cd2480f3f580f72406a11418444e58ce538f12e79c5ba7e1a0b"],"state_sha256":"c20539ba62b7fe48c2ee984304fb29a23c05e6b25654adc28f059dd02730724c"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"h2D37od2W+nXtY6mkcjx5QmN0zCDdO4Zc04503p/W2IXvQAoEC0Uu4B2aRpu789xkqwCWVsiMp1mdyITcHFsCg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-05-29T14:58:12.834574Z","bundle_sha256":"9d2f879403f3e98deb1dd65bf91810206f5f9685ebba4e8e6d85688a47a47120"}}