{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2018:ESL3HYNQLEAM33JV4JSMOW4OBZ","short_pith_number":"pith:ESL3HYNQ","schema_version":"1.0","canonical_sha256":"2497b3e1b05900cded35e264c75b8e0e5665df80b58ff331082c36603611a092","source":{"kind":"arxiv","id":"1801.08893","version":2},"attestation_state":"computed","paper":{"title":"Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","physics.chem-ph","physics.comp-ph"],"primary_cat":"cond-mat.soft","authors_text":"Biswajit Santra, Hsin-Yu Ko, Lixin Zheng, Mohan Chen, Pratikkumar Dhuvad, Xifan Wu, Zhaoru Sun","submitted_at":"2018-01-26T16:48:14Z","abstract_excerpt":"We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from the GGA-level PBE functional, and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band ga"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"1801.08893","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.soft","submitted_at":"2018-01-26T16:48:14Z","cross_cats_sorted":["cond-mat.mtrl-sci","physics.chem-ph","physics.comp-ph"],"title_canon_sha256":"80e80604ae487e346b274f4e7c4b434a4c0cd3e9f9c9c76d49f85090cfde6ffc","abstract_canon_sha256":"6ea7352cd0a14d6525893d6cf7ba632a2602d4cb4cedf453c4963c5eceb8784c"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:16:13.984058Z","signature_b64":"HwIgzqFfG0zOKUaBRB7mzwKi70TBXvUI1by05clmkDIXuUqon8B5niMTTnYxsOKWajliWNIxJnup9gpyEQ9NAw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"2497b3e1b05900cded35e264c75b8e0e5665df80b58ff331082c36603611a092","last_reissued_at":"2026-05-18T00:16:13.983375Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:16:13.983375Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","physics.chem-ph","physics.comp-ph"],"primary_cat":"cond-mat.soft","authors_text":"Biswajit Santra, Hsin-Yu Ko, Lixin Zheng, Mohan Chen, Pratikkumar Dhuvad, Xifan Wu, Zhaoru Sun","submitted_at":"2018-01-26T16:48:14Z","abstract_excerpt":"We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from the GGA-level PBE functional, and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band ga"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1801.08893","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"},"aliases":[{"alias_kind":"arxiv","alias_value":"1801.08893","created_at":"2026-05-18T00:16:13.983482+00:00"},{"alias_kind":"arxiv_version","alias_value":"1801.08893v2","created_at":"2026-05-18T00:16:13.983482+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1801.08893","created_at":"2026-05-18T00:16:13.983482+00:00"},{"alias_kind":"pith_short_12","alias_value":"ESL3HYNQLEAM","created_at":"2026-05-18T12:32:22.470017+00:00"},{"alias_kind":"pith_short_16","alias_value":"ESL3HYNQLEAM33JV","created_at":"2026-05-18T12:32:22.470017+00:00"},{"alias_kind":"pith_short_8","alias_value":"ESL3HYNQ","created_at":"2026-05-18T12:32:22.470017+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/ESL3HYNQLEAM33JV4JSMOW4OBZ","json":"https://pith.science/pith/ESL3HYNQLEAM33JV4JSMOW4OBZ.json","graph_json":"https://pith.science/api/pith-number/ESL3HYNQLEAM33JV4JSMOW4OBZ/graph.json","events_json":"https://pith.science/api/pith-number/ESL3HYNQLEAM33JV4JSMOW4OBZ/events.json","paper":"https://pith.science/paper/ESL3HYNQ"},"agent_actions":{"view_html":"https://pith.science/pith/ESL3HYNQLEAM33JV4JSMOW4OBZ","download_json":"https://pith.science/pith/ESL3HYNQLEAM33JV4JSMOW4OBZ.json","view_paper":"https://pith.science/paper/ESL3HYNQ","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1801.08893&json=true","fetch_graph":"https://pith.science/api/pith-number/ESL3HYNQLEAM33JV4JSMOW4OBZ/graph.json","fetch_events":"https://pith.science/api/pith-number/ESL3HYNQLEAM33JV4JSMOW4OBZ/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/ESL3HYNQLEAM33JV4JSMOW4OBZ/action/timestamp_anchor","attest_storage":"https://pith.science/pith/ESL3HYNQLEAM33JV4JSMOW4OBZ/action/storage_attestation","attest_author":"https://pith.science/pith/ESL3HYNQLEAM33JV4JSMOW4OBZ/action/author_attestation","sign_citation":"https://pith.science/pith/ESL3HYNQLEAM33JV4JSMOW4OBZ/action/citation_signature","submit_replication":"https://pith.science/pith/ESL3HYNQLEAM33JV4JSMOW4OBZ/action/replication_record"}},"created_at":"2026-05-18T00:16:13.983482+00:00","updated_at":"2026-05-18T00:16:13.983482+00:00"}