{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2017:TRI4HJ2HQS42SB4ZWZQ7ZFSQTP","short_pith_number":"pith:TRI4HJ2H","canonical_record":{"source":{"id":"1705.10845","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T19:59:30Z","cross_cats_sorted":[],"title_canon_sha256":"33e663a5051dcb6c302be661d157c7a3369ed0a4975da3c90e85a9cf74f1608c","abstract_canon_sha256":"7427f3dbb22d58b25b79078def2c50e08249502853b946096c4d94b4df021fef"},"schema_version":"1.0"},"canonical_sha256":"9c51c3a74784b9a90799b661fc96509bc4106da3c62dbabc59e85a669091128d","source":{"kind":"arxiv","id":"1705.10845","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1705.10845","created_at":"2026-05-18T00:35:20Z"},{"alias_kind":"arxiv_version","alias_value":"1705.10845v1","created_at":"2026-05-18T00:35:20Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1705.10845","created_at":"2026-05-18T00:35:20Z"},{"alias_kind":"pith_short_12","alias_value":"TRI4HJ2HQS42","created_at":"2026-05-18T12:31:46Z"},{"alias_kind":"pith_short_16","alias_value":"TRI4HJ2HQS42SB4Z","created_at":"2026-05-18T12:31:46Z"},{"alias_kind":"pith_short_8","alias_value":"TRI4HJ2H","created_at":"2026-05-18T12:31:46Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2017:TRI4HJ2HQS42SB4ZWZQ7ZFSQTP","target":"record","payload":{"canonical_record":{"source":{"id":"1705.10845","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T19:59:30Z","cross_cats_sorted":[],"title_canon_sha256":"33e663a5051dcb6c302be661d157c7a3369ed0a4975da3c90e85a9cf74f1608c","abstract_canon_sha256":"7427f3dbb22d58b25b79078def2c50e08249502853b946096c4d94b4df021fef"},"schema_version":"1.0"},"canonical_sha256":"9c51c3a74784b9a90799b661fc96509bc4106da3c62dbabc59e85a669091128d","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:35:20.248227Z","signature_b64":"Wau0wrpvNbD+9Z/yChrk+zMtEjNtAcJRiunbZBDyh1+SffSL+rVODeDepaZ3RiaFc+K4hZMWm+FAaCDShuR+CQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"9c51c3a74784b9a90799b661fc96509bc4106da3c62dbabc59e85a669091128d","last_reissued_at":"2026-05-18T00:35:20.247572Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:35:20.247572Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1705.10845","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":"2026-05-18T00:35:20Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"zIQyA3GuG3QKf8jPZKyay3k6ytIk9eicPB08Zjir6epmR9XQrMjzuRgET+jSM1k7FDiE1pzg4R8FX7EFjCYPDA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-08T00:24:34.595446Z"},"content_sha256":"e593b7c0a84a3c5ee5b2b57df6b84e165bf9b571f11fbc9ee3381d6b5063e358","schema_version":"1.0","event_id":"sha256:e593b7c0a84a3c5ee5b2b57df6b84e165bf9b571f11fbc9ee3381d6b5063e358"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2017:TRI4HJ2HQS42SB4ZWZQ7ZFSQTP","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Next generation extended Lagrangian first principles molecular dynamics","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Anders M. N. Niklasson","submitted_at":"2017-05-30T19:59:30Z","abstract_excerpt":"Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., ${\\bf 100}$, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. ${\\bf 55}$, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degr"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1705.10845","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":"2026-05-18T00:35:20Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"Y6O4I57FqJcc6zrxqQyFTD0Yt7N8kpSw3BcZIm2wyPj2VeincuHi2YF0LMQc9ab5/CbgJqUB+s4YboArHjCGBQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-06-08T00:24:34.596126Z"},"content_sha256":"890b5ba7ae39eb9f2f273d4752daa3cd352d4cf4a9fe85cb90ecbe2514ca46ea","schema_version":"1.0","event_id":"sha256:890b5ba7ae39eb9f2f273d4752daa3cd352d4cf4a9fe85cb90ecbe2514ca46ea"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/TRI4HJ2HQS42SB4ZWZQ7ZFSQTP/bundle.json","state_url":"https://pith.science/pith/TRI4HJ2HQS42SB4ZWZQ7ZFSQTP/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/TRI4HJ2HQS42SB4ZWZQ7ZFSQTP/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":"2026-06-08T00:24:34Z","links":{"resolver":"https://pith.science/pith/TRI4HJ2HQS42SB4ZWZQ7ZFSQTP","bundle":"https://pith.science/pith/TRI4HJ2HQS42SB4ZWZQ7ZFSQTP/bundle.json","state":"https://pith.science/pith/TRI4HJ2HQS42SB4ZWZQ7ZFSQTP/state.json","well_known_bundle":"https://pith.science/.well-known/pith/TRI4HJ2HQS42SB4ZWZQ7ZFSQTP/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2017:TRI4HJ2HQS42SB4ZWZQ7ZFSQTP","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":"7427f3dbb22d58b25b79078def2c50e08249502853b946096c4d94b4df021fef","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T19:59:30Z","title_canon_sha256":"33e663a5051dcb6c302be661d157c7a3369ed0a4975da3c90e85a9cf74f1608c"},"schema_version":"1.0","source":{"id":"1705.10845","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1705.10845","created_at":"2026-05-18T00:35:20Z"},{"alias_kind":"arxiv_version","alias_value":"1705.10845v1","created_at":"2026-05-18T00:35:20Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1705.10845","created_at":"2026-05-18T00:35:20Z"},{"alias_kind":"pith_short_12","alias_value":"TRI4HJ2HQS42","created_at":"2026-05-18T12:31:46Z"},{"alias_kind":"pith_short_16","alias_value":"TRI4HJ2HQS42SB4Z","created_at":"2026-05-18T12:31:46Z"},{"alias_kind":"pith_short_8","alias_value":"TRI4HJ2H","created_at":"2026-05-18T12:31:46Z"}],"graph_snapshots":[{"event_id":"sha256:890b5ba7ae39eb9f2f273d4752daa3cd352d4cf4a9fe85cb90ecbe2514ca46ea","target":"graph","created_at":"2026-05-18T00:35:20Z","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":"Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., ${\\bf 100}$, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. ${\\bf 55}$, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degr","authors_text":"Anders M. N. Niklasson","cross_cats":[],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T19:59:30Z","title":"Next generation extended Lagrangian first principles molecular dynamics"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1705.10845","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:e593b7c0a84a3c5ee5b2b57df6b84e165bf9b571f11fbc9ee3381d6b5063e358","target":"record","created_at":"2026-05-18T00:35:20Z","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":"7427f3dbb22d58b25b79078def2c50e08249502853b946096c4d94b4df021fef","cross_cats_sorted":[],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-05-30T19:59:30Z","title_canon_sha256":"33e663a5051dcb6c302be661d157c7a3369ed0a4975da3c90e85a9cf74f1608c"},"schema_version":"1.0","source":{"id":"1705.10845","kind":"arxiv","version":1}},"canonical_sha256":"9c51c3a74784b9a90799b661fc96509bc4106da3c62dbabc59e85a669091128d","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"9c51c3a74784b9a90799b661fc96509bc4106da3c62dbabc59e85a669091128d","first_computed_at":"2026-05-18T00:35:20.247572Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T00:35:20.247572Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"Wau0wrpvNbD+9Z/yChrk+zMtEjNtAcJRiunbZBDyh1+SffSL+rVODeDepaZ3RiaFc+K4hZMWm+FAaCDShuR+CQ==","signature_status":"signed_v1","signed_at":"2026-05-18T00:35:20.248227Z","signed_message":"canonical_sha256_bytes"},"source_id":"1705.10845","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:e593b7c0a84a3c5ee5b2b57df6b84e165bf9b571f11fbc9ee3381d6b5063e358","sha256:890b5ba7ae39eb9f2f273d4752daa3cd352d4cf4a9fe85cb90ecbe2514ca46ea"],"state_sha256":"a2b306899bff47757e8c8aca6b088746aa567253c5226ad8b4113873ae11699f"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"KO/vEFxVcNYNFxodyvS/mOHsrGjmThydVLQO+4YHazSqa5qASXVdn08fkFeA60dbOZwerFwmWKJXIMPnTwQECg==","signed_message":"bundle_sha256_bytes","signed_at":"2026-06-08T00:24:34.599846Z","bundle_sha256":"61659b41f66df5671344eb21f67bc376e397146c50e1702c1fd00e504ae61bc8"}}