{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2025:JYX47HTGDW54UGJ6ECEOERYNLM","short_pith_number":"pith:JYX47HTG","canonical_record":{"source":{"id":"2503.08430","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-03-11T13:44:23Z","cross_cats_sorted":["quant-ph"],"title_canon_sha256":"916ed578e45265aabb96428f3a0e184c91641a33a4efc7712e907b6df4ae76ff","abstract_canon_sha256":"0ede3fc0de4d83c4ae1d30cc9504cc5c747f8a9fcfa65a098cc9f110913bffee"},"schema_version":"1.0"},"canonical_sha256":"4e2fcf9e661dbbca193e2088e2470d5b13ccac3e03460c2e6b0efe572f57d430","source":{"kind":"arxiv","id":"2503.08430","version":2},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2503.08430","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"arxiv_version","alias_value":"2503.08430v2","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2503.08430","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"pith_short_12","alias_value":"JYX47HTGDW54","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"pith_short_16","alias_value":"JYX47HTGDW54UGJ6","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"pith_short_8","alias_value":"JYX47HTG","created_at":"2026-07-05T11:19:52Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2025:JYX47HTGDW54UGJ6ECEOERYNLM","target":"record","payload":{"canonical_record":{"source":{"id":"2503.08430","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-03-11T13:44:23Z","cross_cats_sorted":["quant-ph"],"title_canon_sha256":"916ed578e45265aabb96428f3a0e184c91641a33a4efc7712e907b6df4ae76ff","abstract_canon_sha256":"0ede3fc0de4d83c4ae1d30cc9504cc5c747f8a9fcfa65a098cc9f110913bffee"},"schema_version":"1.0"},"canonical_sha256":"4e2fcf9e661dbbca193e2088e2470d5b13ccac3e03460c2e6b0efe572f57d430","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T11:19:52.039985Z","signature_b64":"0G3mEEFBJXSB1i02RcZy/LmYTyJiP+4itQQgEzX2jaBxP8Yj9ntlQoODpITWzce9XmouGm5hPGuMeqJQ81BODw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"4e2fcf9e661dbbca193e2088e2470d5b13ccac3e03460c2e6b0efe572f57d430","last_reissued_at":"2026-07-05T11:19:52.039546Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T11:19:52.039546Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2503.08430","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":"2026-07-05T11:19:52Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"6fBzv4Uogck1s9D3HuTt13dBkXtbEt01pWniivy5QQ1XNkmXm6M8jvKMZ7omo6icA+W5TqCzpCW1gIujliQBCw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-10T06:38:12.922529Z"},"content_sha256":"bb296a945b3452ce0647921de00a303558949fa3d85e8968b0c14ce94dc88428","schema_version":"1.0","event_id":"sha256:bb296a945b3452ce0647921de00a303558949fa3d85e8968b0c14ce94dc88428"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2025:JYX47HTGDW54UGJ6ECEOERYNLM","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Fully numerical Hartree-Fock calculations for atoms and small molecules with quantics tensor trains","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["quant-ph"],"primary_cat":"physics.chem-ph","authors_text":"Matthias Heller, Paul Haubenwallner","submitted_at":"2025-03-11T13:44:23Z","abstract_excerpt":"We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the Hartree-Fock equations (HF) with the density-matrix renormalization group (DMRG) algorithm on Cartesian grids that are iteratively refined. In contrast to the standard way of tackling the mean-field problem by expressing the molecular orbitals as linear combinations of atomic orbitals (LCAO) our method only requires as much basis functions as there are electrons withi"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2503.08430","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/2503.08430/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":"2026-07-05T11:19:52Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"e6/MFgfFVK7XVCcymJLBodwpi8kAy3P6U75fwT1+CyEIxDypNaDoiJBdHw5r32Y8Chi1auwFvBIiD72V10AxAA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-10T06:38:12.923173Z"},"content_sha256":"5a311d278bb3ecbce8b10312848e122455f67bd452c1e66a3004849e3b2f8286","schema_version":"1.0","event_id":"sha256:5a311d278bb3ecbce8b10312848e122455f67bd452c1e66a3004849e3b2f8286"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/JYX47HTGDW54UGJ6ECEOERYNLM/bundle.json","state_url":"https://pith.science/pith/JYX47HTGDW54UGJ6ECEOERYNLM/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/JYX47HTGDW54UGJ6ECEOERYNLM/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":"2026-08-10T06:38:12Z","links":{"resolver":"https://pith.science/pith/JYX47HTGDW54UGJ6ECEOERYNLM","bundle":"https://pith.science/pith/JYX47HTGDW54UGJ6ECEOERYNLM/bundle.json","state":"https://pith.science/pith/JYX47HTGDW54UGJ6ECEOERYNLM/state.json","well_known_bundle":"https://pith.science/.well-known/pith/JYX47HTGDW54UGJ6ECEOERYNLM/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:JYX47HTGDW54UGJ6ECEOERYNLM","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":"0ede3fc0de4d83c4ae1d30cc9504cc5c747f8a9fcfa65a098cc9f110913bffee","cross_cats_sorted":["quant-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-03-11T13:44:23Z","title_canon_sha256":"916ed578e45265aabb96428f3a0e184c91641a33a4efc7712e907b6df4ae76ff"},"schema_version":"1.0","source":{"id":"2503.08430","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2503.08430","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"arxiv_version","alias_value":"2503.08430v2","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2503.08430","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"pith_short_12","alias_value":"JYX47HTGDW54","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"pith_short_16","alias_value":"JYX47HTGDW54UGJ6","created_at":"2026-07-05T11:19:52Z"},{"alias_kind":"pith_short_8","alias_value":"JYX47HTG","created_at":"2026-07-05T11:19:52Z"}],"graph_snapshots":[{"event_id":"sha256:5a311d278bb3ecbce8b10312848e122455f67bd452c1e66a3004849e3b2f8286","target":"graph","created_at":"2026-07-05T11:19:52Z","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/2503.08430/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the Hartree-Fock equations (HF) with the density-matrix renormalization group (DMRG) algorithm on Cartesian grids that are iteratively refined. In contrast to the standard way of tackling the mean-field problem by expressing the molecular orbitals as linear combinations of atomic orbitals (LCAO) our method only requires as much basis functions as there are electrons withi","authors_text":"Matthias Heller, Paul Haubenwallner","cross_cats":["quant-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-03-11T13:44:23Z","title":"Fully numerical Hartree-Fock calculations for atoms and small molecules with quantics tensor trains"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2503.08430","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:bb296a945b3452ce0647921de00a303558949fa3d85e8968b0c14ce94dc88428","target":"record","created_at":"2026-07-05T11:19:52Z","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":"0ede3fc0de4d83c4ae1d30cc9504cc5c747f8a9fcfa65a098cc9f110913bffee","cross_cats_sorted":["quant-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2025-03-11T13:44:23Z","title_canon_sha256":"916ed578e45265aabb96428f3a0e184c91641a33a4efc7712e907b6df4ae76ff"},"schema_version":"1.0","source":{"id":"2503.08430","kind":"arxiv","version":2}},"canonical_sha256":"4e2fcf9e661dbbca193e2088e2470d5b13ccac3e03460c2e6b0efe572f57d430","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"4e2fcf9e661dbbca193e2088e2470d5b13ccac3e03460c2e6b0efe572f57d430","first_computed_at":"2026-07-05T11:19:52.039546Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T11:19:52.039546Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"0G3mEEFBJXSB1i02RcZy/LmYTyJiP+4itQQgEzX2jaBxP8Yj9ntlQoODpITWzce9XmouGm5hPGuMeqJQ81BODw==","signature_status":"signed_v1","signed_at":"2026-07-05T11:19:52.039985Z","signed_message":"canonical_sha256_bytes"},"source_id":"2503.08430","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:bb296a945b3452ce0647921de00a303558949fa3d85e8968b0c14ce94dc88428","sha256:5a311d278bb3ecbce8b10312848e122455f67bd452c1e66a3004849e3b2f8286"],"state_sha256":"f568a8fea53b5aab0f6a9c0539b5d8e7258286ee9057c5c83ee58951d0fb57f5"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"CvkgTy8t+YE3oysIM0FJgnhls3USv0JPhCftdXZUfPJr5+XMYlN6n+Tab4hLKtArgkrLvHM++q3FYB37CPyUBw==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-10T06:38:12.929123Z","bundle_sha256":"30e1ca32715d6be23a7eb7ed153dc3d01a23ed4f554147c3da1b5702dfb93b22"}}