{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2024:2BWABHSFIWQHLH3XJCUEQQKK5L","short_pith_number":"pith:2BWABHSF","schema_version":"1.0","canonical_sha256":"d06c009e4545a0759f7748a848414aeae7566cb9a1866df2d438637c5868fd1f","source":{"kind":"arxiv","id":"2407.19313","version":2},"attestation_state":"computed","paper":{"title":"A phase-space view of vibrational energies without the Born-Oppenheimer framework","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["quant-ph"],"primary_cat":"physics.chem-ph","authors_text":"Cameron Khan, Jonathan Rawlinson, Joseph E. Subotnik, Robert G. Littlejohn, Titouan Duston, Xuezhi Bian","submitted_at":"2024-07-27T18:06:55Z","abstract_excerpt":"We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian $\\hat H_{\\rm BO}(\\bm R)$ is not the optimal means to construct potential energy surfaces. A better approach is to diagonalize a phase-space electronic Hamiltonian, $\\hat H_{\\rm PS}(\\bm R,\\bm P)$, which is parameterized by both nuclear position $\\bm R$ and nuclear momentum $\\bm P$. The foundation of such a non-perturbative phase-space electronic Hamiltonian can be made rigorous using a partial Wigner transform and the method has exactly the same cost as BO for a semiclassical "},"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":"2407.19313","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2024-07-27T18:06:55Z","cross_cats_sorted":["quant-ph"],"title_canon_sha256":"ae8ba5da902f4d146c4a016cae2f0634e33cdd5e530b4d904214d3287451be88","abstract_canon_sha256":"eb72bde3135b04d67a9112fee975e2743ea4fb6dc7c487416f7cb632036ac5fc"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T09:45:52.133930Z","signature_b64":"n9mG4GxkOJc3ruq/ntiRv5y3zJ2ZQDCIpOzjPE74md7s4ODkQ3OxGSP0wr2QoChd7cLZspSjotlNT4D9ikQrCA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"d06c009e4545a0759f7748a848414aeae7566cb9a1866df2d438637c5868fd1f","last_reissued_at":"2026-07-05T09:45:52.133566Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T09:45:52.133566Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"A phase-space view of vibrational energies without the Born-Oppenheimer framework","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["quant-ph"],"primary_cat":"physics.chem-ph","authors_text":"Cameron Khan, Jonathan Rawlinson, Joseph E. Subotnik, Robert G. Littlejohn, Titouan Duston, Xuezhi Bian","submitted_at":"2024-07-27T18:06:55Z","abstract_excerpt":"We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian $\\hat H_{\\rm BO}(\\bm R)$ is not the optimal means to construct potential energy surfaces. A better approach is to diagonalize a phase-space electronic Hamiltonian, $\\hat H_{\\rm PS}(\\bm R,\\bm P)$, which is parameterized by both nuclear position $\\bm R$ and nuclear momentum $\\bm P$. The foundation of such a non-perturbative phase-space electronic Hamiltonian can be made rigorous using a partial Wigner transform and the method has exactly the same cost as BO for a semiclassical "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2407.19313","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2407.19313/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"},"aliases":[{"alias_kind":"arxiv","alias_value":"2407.19313","created_at":"2026-07-05T09:45:52.133625+00:00"},{"alias_kind":"arxiv_version","alias_value":"2407.19313v2","created_at":"2026-07-05T09:45:52.133625+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2407.19313","created_at":"2026-07-05T09:45:52.133625+00:00"},{"alias_kind":"pith_short_12","alias_value":"2BWABHSFIWQH","created_at":"2026-07-05T09:45:52.133625+00:00"},{"alias_kind":"pith_short_16","alias_value":"2BWABHSFIWQHLH3X","created_at":"2026-07-05T09:45:52.133625+00:00"},{"alias_kind":"pith_short_8","alias_value":"2BWABHSF","created_at":"2026-07-05T09:45:52.133625+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":1,"internal_anchor_count":1,"sample":[{"citing_arxiv_id":"2411.13866","citing_title":"A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field I: Conservation of Total Pseudomomentum and Angular Momentum","ref_index":46,"is_internal_anchor":true}]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/2BWABHSFIWQHLH3XJCUEQQKK5L","json":"https://pith.science/pith/2BWABHSFIWQHLH3XJCUEQQKK5L.json","graph_json":"https://pith.science/api/pith-number/2BWABHSFIWQHLH3XJCUEQQKK5L/graph.json","events_json":"https://pith.science/api/pith-number/2BWABHSFIWQHLH3XJCUEQQKK5L/events.json","paper":"https://pith.science/paper/2BWABHSF"},"agent_actions":{"view_html":"https://pith.science/pith/2BWABHSFIWQHLH3XJCUEQQKK5L","download_json":"https://pith.science/pith/2BWABHSFIWQHLH3XJCUEQQKK5L.json","view_paper":"https://pith.science/paper/2BWABHSF","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2407.19313&json=true","fetch_graph":"https://pith.science/api/pith-number/2BWABHSFIWQHLH3XJCUEQQKK5L/graph.json","fetch_events":"https://pith.science/api/pith-number/2BWABHSFIWQHLH3XJCUEQQKK5L/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/2BWABHSFIWQHLH3XJCUEQQKK5L/action/timestamp_anchor","attest_storage":"https://pith.science/pith/2BWABHSFIWQHLH3XJCUEQQKK5L/action/storage_attestation","attest_author":"https://pith.science/pith/2BWABHSFIWQHLH3XJCUEQQKK5L/action/author_attestation","sign_citation":"https://pith.science/pith/2BWABHSFIWQHLH3XJCUEQQKK5L/action/citation_signature","submit_replication":"https://pith.science/pith/2BWABHSFIWQHLH3XJCUEQQKK5L/action/replication_record"}},"created_at":"2026-07-05T09:45:52.133625+00:00","updated_at":"2026-07-05T09:45:52.133625+00:00"}