{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2014:OLQKMUTTSPTTBTZJ5WHBB5SJNH","short_pith_number":"pith:OLQKMUTT","canonical_record":{"source":{"id":"1408.6097","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.comp-ph","submitted_at":"2014-08-26T12:38:28Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"cafb789521d0930f41f259b95f59c9938a652adb931075a51224b78e6fd0061b","abstract_canon_sha256":"3a67be976f391fa4e20ac8767aef33dd0f77ad58ddae27fa9441a1131c83ae23"},"schema_version":"1.0"},"canonical_sha256":"72e0a6527393e730cf29ed8e10f64969cc5d55020b4ab3110308fd8b85530af6","source":{"kind":"arxiv","id":"1408.6097","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1408.6097","created_at":"2026-05-18T01:42:13Z"},{"alias_kind":"arxiv_version","alias_value":"1408.6097v1","created_at":"2026-05-18T01:42:13Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1408.6097","created_at":"2026-05-18T01:42:13Z"},{"alias_kind":"pith_short_12","alias_value":"OLQKMUTTSPTT","created_at":"2026-05-18T12:28:41Z"},{"alias_kind":"pith_short_16","alias_value":"OLQKMUTTSPTTBTZJ","created_at":"2026-05-18T12:28:41Z"},{"alias_kind":"pith_short_8","alias_value":"OLQKMUTT","created_at":"2026-05-18T12:28:41Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2014:OLQKMUTTSPTTBTZJ5WHBB5SJNH","target":"record","payload":{"canonical_record":{"source":{"id":"1408.6097","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.comp-ph","submitted_at":"2014-08-26T12:38:28Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"cafb789521d0930f41f259b95f59c9938a652adb931075a51224b78e6fd0061b","abstract_canon_sha256":"3a67be976f391fa4e20ac8767aef33dd0f77ad58ddae27fa9441a1131c83ae23"},"schema_version":"1.0"},"canonical_sha256":"72e0a6527393e730cf29ed8e10f64969cc5d55020b4ab3110308fd8b85530af6","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T01:42:13.053989Z","signature_b64":"H4Mc2VRhKu3wy6WMUdnV1301N7R6LycZs8KWo+xYWnpKMDSXG4hyXPqmvgg9WTDf0B+lPU3CNmg2RfByUaCJDg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"72e0a6527393e730cf29ed8e10f64969cc5d55020b4ab3110308fd8b85530af6","last_reissued_at":"2026-05-18T01:42:13.053272Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T01:42:13.053272Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1408.6097","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":"2026-05-18T01:42:13Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"nmGQHx3wIO1IlN+oCpcUy+LMqW+yvnpmGMhoUDHnnRgKKxxKSDt+MLXqtG0QgQaD+I2k/PPCSHhqcyWzYW2kCQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-26T16:36:48.814755Z"},"content_sha256":"839352ed66ba55b1ae219925148510721eed27e9e65f26c93af865239e005b5e","schema_version":"1.0","event_id":"sha256:839352ed66ba55b1ae219925148510721eed27e9e65f26c93af865239e005b5e"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2014:OLQKMUTTSPTTBTZJ5WHBB5SJNH","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"physics.comp-ph","authors_text":"Enrique Abad, James P. Lewis, Jes\\'us I. Mendieta-Moreno, Jos\\'e Ortega, Pavel Jel\\'inek, Prokop Hapala, Vladm\\'ir Zoba\\v{c}","submitted_at":"2014-08-26T12:38:28Z","abstract_excerpt":"The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code Fireball, suitable for the computational study of these problems. Our methodology enables simulating photo-induced reaction mechanisms over hundreds of trajectories; therefore, large statistically significant ensembles can be calculated to accurately represent a reaction profile. As an example of the appl"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1408.6097","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":"2026-05-18T01:42:13Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"yShK8vNMHxLZiMGVZNVP7R6sqcUNZGWukSXQ4FvXgcJvIR9flP5H/x6pE0jEI10wVttxFH5sDy7YRs1PhmXsBA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-26T16:36:48.815115Z"},"content_sha256":"394a14fc5e1acbcc6578be3ee4d90b4b1f25f4ead206609fb8e54d30da6a2d7a","schema_version":"1.0","event_id":"sha256:394a14fc5e1acbcc6578be3ee4d90b4b1f25f4ead206609fb8e54d30da6a2d7a"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/OLQKMUTTSPTTBTZJ5WHBB5SJNH/bundle.json","state_url":"https://pith.science/pith/OLQKMUTTSPTTBTZJ5WHBB5SJNH/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/OLQKMUTTSPTTBTZJ5WHBB5SJNH/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":"2026-05-26T16:36:48Z","links":{"resolver":"https://pith.science/pith/OLQKMUTTSPTTBTZJ5WHBB5SJNH","bundle":"https://pith.science/pith/OLQKMUTTSPTTBTZJ5WHBB5SJNH/bundle.json","state":"https://pith.science/pith/OLQKMUTTSPTTBTZJ5WHBB5SJNH/state.json","well_known_bundle":"https://pith.science/.well-known/pith/OLQKMUTTSPTTBTZJ5WHBB5SJNH/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2014:OLQKMUTTSPTTBTZJ5WHBB5SJNH","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":"3a67be976f391fa4e20ac8767aef33dd0f77ad58ddae27fa9441a1131c83ae23","cross_cats_sorted":["physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.comp-ph","submitted_at":"2014-08-26T12:38:28Z","title_canon_sha256":"cafb789521d0930f41f259b95f59c9938a652adb931075a51224b78e6fd0061b"},"schema_version":"1.0","source":{"id":"1408.6097","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1408.6097","created_at":"2026-05-18T01:42:13Z"},{"alias_kind":"arxiv_version","alias_value":"1408.6097v1","created_at":"2026-05-18T01:42:13Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1408.6097","created_at":"2026-05-18T01:42:13Z"},{"alias_kind":"pith_short_12","alias_value":"OLQKMUTTSPTT","created_at":"2026-05-18T12:28:41Z"},{"alias_kind":"pith_short_16","alias_value":"OLQKMUTTSPTTBTZJ","created_at":"2026-05-18T12:28:41Z"},{"alias_kind":"pith_short_8","alias_value":"OLQKMUTT","created_at":"2026-05-18T12:28:41Z"}],"graph_snapshots":[{"event_id":"sha256:394a14fc5e1acbcc6578be3ee4d90b4b1f25f4ead206609fb8e54d30da6a2d7a","target":"graph","created_at":"2026-05-18T01:42:13Z","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":"The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code Fireball, suitable for the computational study of these problems. Our methodology enables simulating photo-induced reaction mechanisms over hundreds of trajectories; therefore, large statistically significant ensembles can be calculated to accurately represent a reaction profile. As an example of the appl","authors_text":"Enrique Abad, James P. Lewis, Jes\\'us I. Mendieta-Moreno, Jos\\'e Ortega, Pavel Jel\\'inek, Prokop Hapala, Vladm\\'ir Zoba\\v{c}","cross_cats":["physics.chem-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.comp-ph","submitted_at":"2014-08-26T12:38:28Z","title":"Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1408.6097","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":"sha256:839352ed66ba55b1ae219925148510721eed27e9e65f26c93af865239e005b5e","target":"record","created_at":"2026-05-18T01:42:13Z","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":"3a67be976f391fa4e20ac8767aef33dd0f77ad58ddae27fa9441a1131c83ae23","cross_cats_sorted":["physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.comp-ph","submitted_at":"2014-08-26T12:38:28Z","title_canon_sha256":"cafb789521d0930f41f259b95f59c9938a652adb931075a51224b78e6fd0061b"},"schema_version":"1.0","source":{"id":"1408.6097","kind":"arxiv","version":1}},"canonical_sha256":"72e0a6527393e730cf29ed8e10f64969cc5d55020b4ab3110308fd8b85530af6","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"72e0a6527393e730cf29ed8e10f64969cc5d55020b4ab3110308fd8b85530af6","first_computed_at":"2026-05-18T01:42:13.053272Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T01:42:13.053272Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"H4Mc2VRhKu3wy6WMUdnV1301N7R6LycZs8KWo+xYWnpKMDSXG4hyXPqmvgg9WTDf0B+lPU3CNmg2RfByUaCJDg==","signature_status":"signed_v1","signed_at":"2026-05-18T01:42:13.053989Z","signed_message":"canonical_sha256_bytes"},"source_id":"1408.6097","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:839352ed66ba55b1ae219925148510721eed27e9e65f26c93af865239e005b5e","sha256:394a14fc5e1acbcc6578be3ee4d90b4b1f25f4ead206609fb8e54d30da6a2d7a"],"state_sha256":"2d96944e086176271166a868e6492c923001c092d25054bac2a649619c3854da"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"TCbb/DWxd2PojTGT7SfvS0EW0Rjj8GnoJ0yzOja0Sj2XWkTERI5/S1oIKdRumnCO1wY5dhi9uXCvWSZihquOBA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-05-26T16:36:48.817496Z","bundle_sha256":"b926412a41e9aad791c793f87a5ad7004b07cbb68184687bdb890d5ba496f16a"}}