{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2026:VHLALAGKPS2PJEVVOCGNIFY25Z","short_pith_number":"pith:VHLALAGK","canonical_record":{"source":{"id":"2607.22916","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-24T21:11:07Z","cross_cats_sorted":["cond-mat.dis-nn","cond-mat.mtrl-sci","cond-mat.stat-mech","physics.comp-ph"],"title_canon_sha256":"c45ed0a8155f2c333444a45dacb9e992897577e88da391fa114d3604b0f9c3b3","abstract_canon_sha256":"b0fefc6494fe38211bc557d2e38e4f7722457ffa6e15755d00c43998eea67d50"},"schema_version":"1.0"},"canonical_sha256":"a9d60580ca7cb4f492b5708cd4171aee7b5e5df35463da3614192724ed26335b","source":{"kind":"arxiv","id":"2607.22916","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2607.22916","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"arxiv_version","alias_value":"2607.22916v1","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2607.22916","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"pith_short_12","alias_value":"VHLALAGKPS2P","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"pith_short_16","alias_value":"VHLALAGKPS2PJEVV","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"pith_short_8","alias_value":"VHLALAGK","created_at":"2026-07-28T00:22:02Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2026:VHLALAGKPS2PJEVVOCGNIFY25Z","target":"record","payload":{"canonical_record":{"source":{"id":"2607.22916","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-24T21:11:07Z","cross_cats_sorted":["cond-mat.dis-nn","cond-mat.mtrl-sci","cond-mat.stat-mech","physics.comp-ph"],"title_canon_sha256":"c45ed0a8155f2c333444a45dacb9e992897577e88da391fa114d3604b0f9c3b3","abstract_canon_sha256":"b0fefc6494fe38211bc557d2e38e4f7722457ffa6e15755d00c43998eea67d50"},"schema_version":"1.0"},"canonical_sha256":"a9d60580ca7cb4f492b5708cd4171aee7b5e5df35463da3614192724ed26335b","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-28T00:22:02.002768Z","signature_b64":"FGl2v2SoJ3JbW1aTg8eCbSmpxKMdJObKX16uAH3oVrjEzge0tLwyeU74IQPSJkYoFCqqRyCAPyTeBJJQy+6NBQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"a9d60580ca7cb4f492b5708cd4171aee7b5e5df35463da3614192724ed26335b","last_reissued_at":"2026-07-28T00:22:02.001869Z","signature_status":"signed_v1","first_computed_at":"2026-07-28T00:22:02.001869Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2607.22916","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":"2026-07-28T00:22:02Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"SG1eJ6Y7cQeU1vH/65xnkgjPacp9auTLAdIknmOXPPaVXvECzdfN4IwgB5eRzKcvJ7Elj6TF60B9R8vvIAj0Aw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-15T18:35:11.381119Z"},"content_sha256":"f371cb8a2f7b4fff512339aa3b0cd3ff718e143bcd35511d80f8a525770f01af","schema_version":"1.0","event_id":"sha256:f371cb8a2f7b4fff512339aa3b0cd3ff718e143bcd35511d80f8a525770f01af"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2026:VHLALAGKPS2PJEVVOCGNIFY25Z","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.dis-nn","cond-mat.mtrl-sci","cond-mat.stat-mech","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Anna Hehn, Augustin Bussy, Beliz Sertcan G\\\"okmen, Benjamin Stamm, Bibek Samal, Chao Zhang, Christian S. Ahart, Christoph Schran, Clotilde S. Cucinotta, Dominik Marx, Filip Ivanovic, Franz P\\\"oschl, Frederick Stein, Harald Forbert, Hossam Elgabarty, Jan Wilhelm, Jelena Schmitz, Jochen Blumberger, Johann V. Potoschnig, J\\\"urg Hutter, Leonard Prokisch, Linnea Andersson, Marcella Iannuzzi, Margherita Buraschi, Matt B. Watkins, Matthias Krack, Maximilian Graml, Michele Nottoli, Ole Sch\\\"utt, Remi Pasquier, Ritaj Tyagi, Rustam Z. Khaliullin, Sebastian Ehlert, Sergey K. Chulkov, Shridhar Sanjay Shanbhag, Stefano Battaglia, Stepan Marek, Thomas D. K\\\"uhne, Vamsee Voora, Yang Yang, Zdenek Futera, Zehua Chen","submitted_at":"2026-07-24T21:11:07Z","abstract_excerpt":"One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling the efficient exploration of complex potential- and free-energy landscapes, including rare events. These capabilities are combined with a broad hierarchy of energy and force evaluation methods, ranging from classical and machine-learned interaction potentials and mixed quantum-classical multiscale and semiempirical schemes, to highly accurate quantum-mechan"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.22916","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2607.22916/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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":"2026-07-28T00:22:02Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"wtYv5uh2q3XSVTXm/fM6CQ619NKdckD8PgQYxURiPlgXd4Bmsvucofd2MIqXVKnqILlxeVGz5mMHekwiGYGxBQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-15T18:35:11.381699Z"},"content_sha256":"e254be646349b6d6fea41e35645af0030a755445582bb8c7c57626dc7acfed08","schema_version":"1.0","event_id":"sha256:e254be646349b6d6fea41e35645af0030a755445582bb8c7c57626dc7acfed08"},{"event_type":"integrity_finding","subject_pith_number":"pith:2026:VHLALAGKPS2PJEVVOCGNIFY25Z","target":"integrity","payload":{"note":"DOI in the printed bibliography is fragmented by whitespace or line breaks. A longer candidate (10.1038/s41467-019-08979-4) was visible in the surrounding text but could not be confirmed against doi.org as printed.","snippet":"author author V. Vaz da Cruz , author F. Gel'mukhanov , author S. Eckert , author M. Iannuzzi , author E. Ertan , author A. Pietzsch , author R. C. \\ Couto , author J. Niskanen , author M. Fondell , author M. Dantz , author T. Schmitt , aut","arxiv_id":"2607.22916","detector":"doi_compliance","evidence":{"ref_index":183,"verdict_class":"incontrovertible","resolved_title":null,"printed_excerpt":"10.1038/s41467-01","reconstructed_doi":"10.1038/s41467-019-08979-4"},"severity":"advisory","ref_index":183,"audited_at":"2026-08-03T04:39:48.588977Z","event_type":"pith.integrity.v1","detected_doi":"10.1038/s41467-019-08979-4","detector_url":"https://pith.science/pith-integrity-protocol#doi_compliance","external_url":null,"finding_type":"recoverable_identifier","evidence_hash":"c1f54b0d317e860ac7198ce16a42e59ac69ce21116ab27832b0395bcbe4be7b7","paper_version":2,"verdict_class":"incontrovertible","resolved_title":null,"detector_version":"1.1.0","detected_arxiv_id":null,"integrity_event_id":17549,"payload_sha256":"c9cf4687b0972a765ed4d4df9e9159a935911537b4b5c25cfd157c11abf11d37","signature_b64":"OL1xLv/gVcZPmtdz6BZa5f91ZO7ltlZXJvWckNlMrVMMXtnmocJNq+EyVgciZ0zFpF/kyYZPaZxNQWKQn32FBg==","signing_key_id":"pith-v1-2026-05"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-08-03T04:43:31Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"SqO8WBosVjwP4ygGgudPniBp3v3UiEyxqa8WnpX2aoxTyBHB9Re/oGdcqZVnNewRXmu5gNWwtM5XtHwTb7hMBw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-15T18:35:11.386793Z"},"content_sha256":"c10838c5cd3b9d5a94b8ce97a78e19be4c7492bde5ef444e4275e22971de23aa","schema_version":"1.0","event_id":"sha256:c10838c5cd3b9d5a94b8ce97a78e19be4c7492bde5ef444e4275e22971de23aa"},{"event_type":"integrity_finding","subject_pith_number":"pith:2026:VHLALAGKPS2PJEVVOCGNIFY25Z","target":"integrity","payload":{"note":"DOI is split by whitespace or line breaks in the printed bibliography. Reconstructed DOI 10.1002/(sici)1097-461x(1997)61:6<899::aid-qua3>3.0.co;2-r resolves to 'Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian'. A reader following the printed text alone cannot reach it.","snippet":"author author G. Schreckenbach \\ and\\ author T. Ziegler ,\\ title title Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic pauli-type hamiltonian. the application to transition metal complexes ,","arxiv_id":"2607.22916","detector":"doi_compliance","evidence":{"ref_index":132,"verdict_class":"incontrovertible","resolved_title":"Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes","printed_excerpt":"10.1002/(sici)1097-461x(1997)61:6","reconstructed_doi":"10.1002/(sici)1097-461x(1997)61:6<899::aid-qua3>3.0.co;2-r"},"severity":"advisory","ref_index":132,"audited_at":"2026-08-03T04:39:48.588977Z","event_type":"pith.integrity.v1","detected_doi":"10.1002/(sici)1097-461x(1997)61:6<899::aid-qua3>3.0.co;2-r","detector_url":"https://pith.science/pith-integrity-protocol#doi_compliance","external_url":null,"finding_type":"recoverable_identifier","evidence_hash":"ab26c513edf85f0f28c98822cd42303c526f992f69f04d48716dcb332d829445","paper_version":2,"verdict_class":"incontrovertible","resolved_title":"Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes","detector_version":"1.1.0","detected_arxiv_id":null,"integrity_event_id":17548,"payload_sha256":"f92e175035295d8e3bdd7f8bc74f2f563265a91b5c9ab9712e34d943e21a038b","signature_b64":"RhA8L60VyoduMh67pK1WaexO6HuxtwTRmCATot8h5ml+aD8zEBKbF4kchj7cp/S31LxIUaS9BgOn0Sk8zUhTAQ==","signing_key_id":"pith-v1-2026-05"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-08-03T04:43:31Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"B51dgCoXYoyDMIEzZmc+N2sZkNyIc1LRKCEWQynnoX+caenyAdXlfRRLB5WqIosPwgKHh4L180tEOPI9+2YZDQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-15T18:35:11.387214Z"},"content_sha256":"11b9aad6568ca0914b984a57e67d1218170687e49b71054deffd9bfd757f647e","schema_version":"1.0","event_id":"sha256:11b9aad6568ca0914b984a57e67d1218170687e49b71054deffd9bfd757f647e"},{"event_type":"integrity_finding","subject_pith_number":"pith:2026:VHLALAGKPS2PJEVVOCGNIFY25Z","target":"integrity","payload":{"note":"DOI is split by whitespace or line breaks in the printed bibliography. Reconstructed DOI 10.1002/(sici)1097-461x(1997)61:6<899::aid-qua3>3.0.co;2-r resolves to 'Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian'. A reader following the printed text alone cannot reach it.","snippet":"author author G. Schreckenbach \\ and\\ author T. Ziegler ,\\ title title Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic pauli-type hamiltonian. the application to transition metal complexes ,","arxiv_id":"2607.22916","detector":"doi_compliance","evidence":{"ref_index":124,"verdict_class":"incontrovertible","resolved_title":"Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes","printed_excerpt":"10.1002/(sici)1097-461x(1997)61:6","reconstructed_doi":"10.1002/(sici)1097-461x(1997)61:6<899::aid-qua3>3.0.co;2-r"},"severity":"advisory","ref_index":124,"audited_at":"2026-08-01T04:20:35.794740Z","event_type":"pith.integrity.v1","detected_doi":"10.1002/(sici)1097-461x(1997)61:6<899::aid-qua3>3.0.co;2-r","detector_url":"https://pith.science/pith-integrity-protocol#doi_compliance","external_url":null,"finding_type":"recoverable_identifier","evidence_hash":"90f6945809ac2537d29ccf99332f45eaf8c3e61f256ba3f65408f96b89d02bef","paper_version":1,"verdict_class":"incontrovertible","resolved_title":"Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes","detector_version":"1.1.0","detected_arxiv_id":null,"integrity_event_id":15076,"payload_sha256":"83e42c3fb66d31987f513c4cf1ea1cb6089006ba4e6be2b2d046b02021654e64","signature_b64":"ErX8j+X1wIwqlGqahdNHnkL4EIqwjspgmGlfvaJ40H710Imt/0uAQZv+bYw4Tz8jwVS6fVtLd/j07BguTXYoBQ==","signing_key_id":"pith-v1-2026-05"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-08-01T04:23:37Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"xaZnOp5HeNIwVBRgcF+vip83N/WKgBgyt7CFb+e8+dxGrpCuSchv0W13MBQK3NJaLc+JsnpUGipOqxC+NZ8/AA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-15T18:35:11.387733Z"},"content_sha256":"db1832458a2cc79dda4ee3c505f31f289edab50be0115caf12952053ec3557df","schema_version":"1.0","event_id":"sha256:db1832458a2cc79dda4ee3c505f31f289edab50be0115caf12952053ec3557df"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/VHLALAGKPS2PJEVVOCGNIFY25Z/bundle.json","state_url":"https://pith.science/pith/VHLALAGKPS2PJEVVOCGNIFY25Z/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/VHLALAGKPS2PJEVVOCGNIFY25Z/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":"2026-08-15T18:35:11Z","links":{"resolver":"https://pith.science/pith/VHLALAGKPS2PJEVVOCGNIFY25Z","bundle":"https://pith.science/pith/VHLALAGKPS2PJEVVOCGNIFY25Z/bundle.json","state":"https://pith.science/pith/VHLALAGKPS2PJEVVOCGNIFY25Z/state.json","well_known_bundle":"https://pith.science/.well-known/pith/VHLALAGKPS2PJEVVOCGNIFY25Z/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2026:VHLALAGKPS2PJEVVOCGNIFY25Z","merge_version":"pith-open-graph-merge-v1","event_count":5,"valid_event_count":5,"invalid_event_count":0,"equivocation_count":1,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"b0fefc6494fe38211bc557d2e38e4f7722457ffa6e15755d00c43998eea67d50","cross_cats_sorted":["cond-mat.dis-nn","cond-mat.mtrl-sci","cond-mat.stat-mech","physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-24T21:11:07Z","title_canon_sha256":"c45ed0a8155f2c333444a45dacb9e992897577e88da391fa114d3604b0f9c3b3"},"schema_version":"1.0","source":{"id":"2607.22916","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2607.22916","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"arxiv_version","alias_value":"2607.22916v1","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2607.22916","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"pith_short_12","alias_value":"VHLALAGKPS2P","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"pith_short_16","alias_value":"VHLALAGKPS2PJEVV","created_at":"2026-07-28T00:22:02Z"},{"alias_kind":"pith_short_8","alias_value":"VHLALAGK","created_at":"2026-07-28T00:22:02Z"}],"graph_snapshots":[{"event_id":"sha256:e254be646349b6d6fea41e35645af0030a755445582bb8c7c57626dc7acfed08","target":"graph","created_at":"2026-07-28T00:22:02Z","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"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2607.22916/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling the efficient exploration of complex potential- and free-energy landscapes, including rare events. These capabilities are combined with a broad hierarchy of energy and force evaluation methods, ranging from classical and machine-learned interaction potentials and mixed quantum-classical multiscale and semiempirical schemes, to highly accurate quantum-mechan","authors_text":"Anna Hehn, Augustin Bussy, Beliz Sertcan G\\\"okmen, Benjamin Stamm, Bibek Samal, Chao Zhang, Christian S. Ahart, Christoph Schran, Clotilde S. Cucinotta, Dominik Marx, Filip Ivanovic, Franz P\\\"oschl, Frederick Stein, Harald Forbert, Hossam Elgabarty, Jan Wilhelm, Jelena Schmitz, Jochen Blumberger, Johann V. Potoschnig, J\\\"urg Hutter, Leonard Prokisch, Linnea Andersson, Marcella Iannuzzi, Margherita Buraschi, Matt B. Watkins, Matthias Krack, Maximilian Graml, Michele Nottoli, Ole Sch\\\"utt, Remi Pasquier, Ritaj Tyagi, Rustam Z. Khaliullin, Sebastian Ehlert, Sergey K. Chulkov, Shridhar Sanjay Shanbhag, Stefano Battaglia, Stepan Marek, Thomas D. K\\\"uhne, Vamsee Voora, Yang Yang, Zdenek Futera, Zehua Chen","cross_cats":["cond-mat.dis-nn","cond-mat.mtrl-sci","cond-mat.stat-mech","physics.comp-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-24T21:11:07Z","title":"CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.22916","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:f371cb8a2f7b4fff512339aa3b0cd3ff718e143bcd35511d80f8a525770f01af","target":"record","created_at":"2026-07-28T00:22:02Z","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":"b0fefc6494fe38211bc557d2e38e4f7722457ffa6e15755d00c43998eea67d50","cross_cats_sorted":["cond-mat.dis-nn","cond-mat.mtrl-sci","cond-mat.stat-mech","physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-07-24T21:11:07Z","title_canon_sha256":"c45ed0a8155f2c333444a45dacb9e992897577e88da391fa114d3604b0f9c3b3"},"schema_version":"1.0","source":{"id":"2607.22916","kind":"arxiv","version":1}},"canonical_sha256":"a9d60580ca7cb4f492b5708cd4171aee7b5e5df35463da3614192724ed26335b","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"a9d60580ca7cb4f492b5708cd4171aee7b5e5df35463da3614192724ed26335b","first_computed_at":"2026-07-28T00:22:02.001869Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-28T00:22:02.001869Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"FGl2v2SoJ3JbW1aTg8eCbSmpxKMdJObKX16uAH3oVrjEzge0tLwyeU74IQPSJkYoFCqqRyCAPyTeBJJQy+6NBQ==","signature_status":"signed_v1","signed_at":"2026-07-28T00:22:02.002768Z","signed_message":"canonical_sha256_bytes"},"source_id":"2607.22916","source_kind":"arxiv","source_version":1}}},"equivocations":[{"signer_id":"pith.science","event_type":"integrity_finding","target":"integrity","event_ids":["sha256:11b9aad6568ca0914b984a57e67d1218170687e49b71054deffd9bfd757f647e","sha256:c10838c5cd3b9d5a94b8ce97a78e19be4c7492bde5ef444e4275e22971de23aa","sha256:db1832458a2cc79dda4ee3c505f31f289edab50be0115caf12952053ec3557df"]}],"invalid_events":[],"applied_event_ids":["sha256:f371cb8a2f7b4fff512339aa3b0cd3ff718e143bcd35511d80f8a525770f01af","sha256:e254be646349b6d6fea41e35645af0030a755445582bb8c7c57626dc7acfed08"],"state_sha256":"9a7355a99ee72e081c6f711997fd48a443222c084722eb8ebaad4dfc787aaee6"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"aKmtm+P+9y5+q8QYl1/NhfR3n8MzEQQDceO6v9pPl8MiJq2FhctFX1D6XKSzu3sJg9UK6D+g0SLt/BosprQCBA==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-15T18:35:11.391226Z","bundle_sha256":"d03c9b4ea4ad852a88523be8176cfd2f3d5d5d27abb87d59049f2fb32d272be0"}}