{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2012:34BL7BXD3A5T3L4PD5AT5YK25A","short_pith_number":"pith:34BL7BXD","canonical_record":{"source":{"id":"1203.6836","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/publicdomain/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2012-03-30T15:32:34Z","cross_cats_sorted":["physics.chem-ph","physics.comp-ph"],"title_canon_sha256":"e4b7968de642900d3adea307351bd027f46d157b83beb96c35cb3f5d95305830","abstract_canon_sha256":"0fdba93119e001c152ab1a3f9c9306b1e80fecefa4e2c5dcaa75e15fdd3554d4"},"schema_version":"1.0"},"canonical_sha256":"df02bf86e3d83b3daf8f1f413ee15ae82773a435596a657375739caebd4ef61a","source":{"kind":"arxiv","id":"1203.6836","version":2},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1203.6836","created_at":"2026-05-18T01:58:00Z"},{"alias_kind":"arxiv_version","alias_value":"1203.6836v2","created_at":"2026-05-18T01:58:00Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1203.6836","created_at":"2026-05-18T01:58:00Z"},{"alias_kind":"pith_short_12","alias_value":"34BL7BXD3A5T","created_at":"2026-05-18T12:26:50Z"},{"alias_kind":"pith_short_16","alias_value":"34BL7BXD3A5T3L4P","created_at":"2026-05-18T12:26:50Z"},{"alias_kind":"pith_short_8","alias_value":"34BL7BXD","created_at":"2026-05-18T12:26:50Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2012:34BL7BXD3A5T3L4PD5AT5YK25A","target":"record","payload":{"canonical_record":{"source":{"id":"1203.6836","kind":"arxiv","version":2},"metadata":{"license":"http://creativecommons.org/licenses/publicdomain/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2012-03-30T15:32:34Z","cross_cats_sorted":["physics.chem-ph","physics.comp-ph"],"title_canon_sha256":"e4b7968de642900d3adea307351bd027f46d157b83beb96c35cb3f5d95305830","abstract_canon_sha256":"0fdba93119e001c152ab1a3f9c9306b1e80fecefa4e2c5dcaa75e15fdd3554d4"},"schema_version":"1.0"},"canonical_sha256":"df02bf86e3d83b3daf8f1f413ee15ae82773a435596a657375739caebd4ef61a","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T01:58:00.037364Z","signature_b64":"O/PONISlL8PefmjZwpw27HFig07/5IAVAVdicak3zMIj6KWZ/eyzBVuw79D2TnKnHLxGuM03exkZi3fkBCd4Ag==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"df02bf86e3d83b3daf8f1f413ee15ae82773a435596a657375739caebd4ef61a","last_reissued_at":"2026-05-18T01:58:00.036970Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T01:58:00.036970Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1203.6836","source_version":2,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T01:58:00Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"5byAvc93uRf5XY8ww8PxVQUFl0ooGq880cRJ3cnpFVLYKQNSao0BQv7rST0c54ZQN/Gf+WVzhoUMIemLulaCBA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-08T04:17:03.312865Z"},"content_sha256":"9f5aa0c1c3bfe7838fbae91387c94d4c98b471344eb3fc4d96c53926becaa400","schema_version":"1.0","event_id":"sha256:9f5aa0c1c3bfe7838fbae91387c94d4c98b471344eb3fc4d96c53926becaa400"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2012:34BL7BXD3A5T3L4PD5AT5YK25A","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Fast method for quantum mechanical molecular dynamics","license":"http://creativecommons.org/licenses/publicdomain/","headline":"","cross_cats":["physics.chem-ph","physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Anders M. N. Niklasson, Marc J. Cawkwell","submitted_at":"2012-03-30T15:32:34Z","abstract_excerpt":"With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science, chemistry and biology. Nevertheless, the computational cost still remains prohibitively large in many cases, particularly in comparison to classical MD simulations using empirical force fields. Here we show how to circumvent the major computational bottleneck in Born-Oppenheimer MD simulations arising from the self-consistent-charge optimization. The optimi"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1203.6836","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":""},"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":"2026-05-18T01:58:00Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"xkX+TqpUp50s5yGdJHU28QWd/U7tfkjHkNdw53X7sqBqOtH+mSE7pKH8FuWcGOTXvDl65+wdqi877GSxhGebBw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-08T04:17:03.313577Z"},"content_sha256":"a8e72325605b17450559646cd48af2960457146922b2705225f04b3e57b79e9c","schema_version":"1.0","event_id":"sha256:a8e72325605b17450559646cd48af2960457146922b2705225f04b3e57b79e9c"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/34BL7BXD3A5T3L4PD5AT5YK25A/bundle.json","state_url":"https://pith.science/pith/34BL7BXD3A5T3L4PD5AT5YK25A/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/34BL7BXD3A5T3L4PD5AT5YK25A/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":"2026-06-08T04:17:03Z","links":{"resolver":"https://pith.science/pith/34BL7BXD3A5T3L4PD5AT5YK25A","bundle":"https://pith.science/pith/34BL7BXD3A5T3L4PD5AT5YK25A/bundle.json","state":"https://pith.science/pith/34BL7BXD3A5T3L4PD5AT5YK25A/state.json","well_known_bundle":"https://pith.science/.well-known/pith/34BL7BXD3A5T3L4PD5AT5YK25A/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2012:34BL7BXD3A5T3L4PD5AT5YK25A","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":"0fdba93119e001c152ab1a3f9c9306b1e80fecefa4e2c5dcaa75e15fdd3554d4","cross_cats_sorted":["physics.chem-ph","physics.comp-ph"],"license":"http://creativecommons.org/licenses/publicdomain/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2012-03-30T15:32:34Z","title_canon_sha256":"e4b7968de642900d3adea307351bd027f46d157b83beb96c35cb3f5d95305830"},"schema_version":"1.0","source":{"id":"1203.6836","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1203.6836","created_at":"2026-05-18T01:58:00Z"},{"alias_kind":"arxiv_version","alias_value":"1203.6836v2","created_at":"2026-05-18T01:58:00Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1203.6836","created_at":"2026-05-18T01:58:00Z"},{"alias_kind":"pith_short_12","alias_value":"34BL7BXD3A5T","created_at":"2026-05-18T12:26:50Z"},{"alias_kind":"pith_short_16","alias_value":"34BL7BXD3A5T3L4P","created_at":"2026-05-18T12:26:50Z"},{"alias_kind":"pith_short_8","alias_value":"34BL7BXD","created_at":"2026-05-18T12:26:50Z"}],"graph_snapshots":[{"event_id":"sha256:a8e72325605b17450559646cd48af2960457146922b2705225f04b3e57b79e9c","target":"graph","created_at":"2026-05-18T01:58:00Z","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":"With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science, chemistry and biology. Nevertheless, the computational cost still remains prohibitively large in many cases, particularly in comparison to classical MD simulations using empirical force fields. Here we show how to circumvent the major computational bottleneck in Born-Oppenheimer MD simulations arising from the self-consistent-charge optimization. The optimi","authors_text":"Anders M. N. Niklasson, Marc J. Cawkwell","cross_cats":["physics.chem-ph","physics.comp-ph"],"headline":"","license":"http://creativecommons.org/licenses/publicdomain/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2012-03-30T15:32:34Z","title":"Fast method for quantum mechanical molecular dynamics"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1203.6836","kind":"arxiv","version":2},"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":"sha256:9f5aa0c1c3bfe7838fbae91387c94d4c98b471344eb3fc4d96c53926becaa400","target":"record","created_at":"2026-05-18T01:58:00Z","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":"0fdba93119e001c152ab1a3f9c9306b1e80fecefa4e2c5dcaa75e15fdd3554d4","cross_cats_sorted":["physics.chem-ph","physics.comp-ph"],"license":"http://creativecommons.org/licenses/publicdomain/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2012-03-30T15:32:34Z","title_canon_sha256":"e4b7968de642900d3adea307351bd027f46d157b83beb96c35cb3f5d95305830"},"schema_version":"1.0","source":{"id":"1203.6836","kind":"arxiv","version":2}},"canonical_sha256":"df02bf86e3d83b3daf8f1f413ee15ae82773a435596a657375739caebd4ef61a","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"df02bf86e3d83b3daf8f1f413ee15ae82773a435596a657375739caebd4ef61a","first_computed_at":"2026-05-18T01:58:00.036970Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T01:58:00.036970Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"O/PONISlL8PefmjZwpw27HFig07/5IAVAVdicak3zMIj6KWZ/eyzBVuw79D2TnKnHLxGuM03exkZi3fkBCd4Ag==","signature_status":"signed_v1","signed_at":"2026-05-18T01:58:00.037364Z","signed_message":"canonical_sha256_bytes"},"source_id":"1203.6836","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:9f5aa0c1c3bfe7838fbae91387c94d4c98b471344eb3fc4d96c53926becaa400","sha256:a8e72325605b17450559646cd48af2960457146922b2705225f04b3e57b79e9c"],"state_sha256":"95d4de0a4f0fdd8c008df25b73c3a3b1d04d541843281a48b2f98ea90fe161d4"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"fT3Dax82KCEBnk5QJ6YcdRdR7NmxKu0flieEaIBAzb7HorZ8XzgCsY4PTgSbS0Q0e1tn9/DMvCxZ8f87mlc8Bg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-06-08T04:17:03.318183Z","bundle_sha256":"ab6b6329b3e6d970bf038659e81eb57656bdc47443fd10e5259814265f218cea"}}