{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2024:JQ2VSRHAPHXV37LGYZ2J7S25NZ","short_pith_number":"pith:JQ2VSRHA","canonical_record":{"source":{"id":"2404.14531","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"quant-ph","submitted_at":"2024-04-22T18:59:07Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"b5ece546738bd83aa6ecb52e837af6a42936c98a46f713679fddabe25ad81b28","abstract_canon_sha256":"067f0fd33de4cc2de1b4264c2758bb94b40e948e421e4b93829c46eb215f654e"},"schema_version":"1.0"},"canonical_sha256":"4c355944e079ef5dfd66c6749fcb5d6e48809aaa9f759f23b6f5ac8d01681c8e","source":{"kind":"arxiv","id":"2404.14531","version":1},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2404.14531","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"arxiv_version","alias_value":"2404.14531v1","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2404.14531","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"pith_short_12","alias_value":"JQ2VSRHAPHXV","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"pith_short_16","alias_value":"JQ2VSRHAPHXV37LG","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"pith_short_8","alias_value":"JQ2VSRHA","created_at":"2026-07-05T08:50:55Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2024:JQ2VSRHAPHXV37LGYZ2J7S25NZ","target":"record","payload":{"canonical_record":{"source":{"id":"2404.14531","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"quant-ph","submitted_at":"2024-04-22T18:59:07Z","cross_cats_sorted":["physics.chem-ph"],"title_canon_sha256":"b5ece546738bd83aa6ecb52e837af6a42936c98a46f713679fddabe25ad81b28","abstract_canon_sha256":"067f0fd33de4cc2de1b4264c2758bb94b40e948e421e4b93829c46eb215f654e"},"schema_version":"1.0"},"canonical_sha256":"4c355944e079ef5dfd66c6749fcb5d6e48809aaa9f759f23b6f5ac8d01681c8e","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T08:50:55.965662Z","signature_b64":"wubwj5bNwZLC3cttStFb5aa8WumOozt4V6iU0p7Lu9+j3ENRm7Vq06b3a1S/Q79Drv9UDHsrdK0xTEse45RSCQ==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"4c355944e079ef5dfd66c6749fcb5d6e48809aaa9f759f23b6f5ac8d01681c8e","last_reissued_at":"2026-07-05T08:50:55.965254Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T08:50:55.965254Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2404.14531","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":"2026-07-05T08:50:55Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"iBhEBt4hL4f/W9ku4mRNynekRTBD1Ixp+yGWNQNEPgr1D5jzEcZC7ae1TMB6hVH/qQWnq9c9gh9wknpSmjtmBw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-22T01:10:09.081349Z"},"content_sha256":"57a18a8284ea575530a50f3cf95139e06e2590b6067a804100b454cff7b95286","schema_version":"1.0","event_id":"sha256:57a18a8284ea575530a50f3cf95139e06e2590b6067a804100b454cff7b95286"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2024:JQ2VSRHAPHXV37LGYZ2J7S25NZ","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"quant-ph","authors_text":"Aaron Fitzpatrick, D\\'aniel Nagy, Erik Rosendahl Kjellgren, Jacob Kongsted, Karl Michael Ziems, Peter Reinholdt, Phillip W. K. Jensen, Sonia Coriani, Stefan Knecht, Stephan P. A. Sauer","submitted_at":"2024-04-22T18:59:07Z","abstract_excerpt":"We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space self-consistent-field (CASSCF) calculations and experimental results. We compute quadrupole coupling constants for ice VIII and ice IX. We find that the inclusion of the environment is crucial for obtaining results that match the experimental data. The calculations for ice VIII are within the experimental uncertainty for both CASSCF and VQE-SCF for oxygen and lie close to the e"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2404.14531","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/2404.14531/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":"2026-07-05T08:50:55Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"K+asxdV9ZwhNHST/ymp7X8Q0TmC4OzVBbRJVSBuSiOkm1RQIRERrnGkUCG9mSo9nR3QPbCGEBp/T9r1sFFp2BA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-08-22T01:10:09.081863Z"},"content_sha256":"3d214502d1d00eda644f89a97e672af7cef2707f4018f0b08bad3055665b4b0e","schema_version":"1.0","event_id":"sha256:3d214502d1d00eda644f89a97e672af7cef2707f4018f0b08bad3055665b4b0e"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/JQ2VSRHAPHXV37LGYZ2J7S25NZ/bundle.json","state_url":"https://pith.science/pith/JQ2VSRHAPHXV37LGYZ2J7S25NZ/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/JQ2VSRHAPHXV37LGYZ2J7S25NZ/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":"2026-08-22T01:10:09Z","links":{"resolver":"https://pith.science/pith/JQ2VSRHAPHXV37LGYZ2J7S25NZ","bundle":"https://pith.science/pith/JQ2VSRHAPHXV37LGYZ2J7S25NZ/bundle.json","state":"https://pith.science/pith/JQ2VSRHAPHXV37LGYZ2J7S25NZ/state.json","well_known_bundle":"https://pith.science/.well-known/pith/JQ2VSRHAPHXV37LGYZ2J7S25NZ/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2024:JQ2VSRHAPHXV37LGYZ2J7S25NZ","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":"067f0fd33de4cc2de1b4264c2758bb94b40e948e421e4b93829c46eb215f654e","cross_cats_sorted":["physics.chem-ph"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"quant-ph","submitted_at":"2024-04-22T18:59:07Z","title_canon_sha256":"b5ece546738bd83aa6ecb52e837af6a42936c98a46f713679fddabe25ad81b28"},"schema_version":"1.0","source":{"id":"2404.14531","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2404.14531","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"arxiv_version","alias_value":"2404.14531v1","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2404.14531","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"pith_short_12","alias_value":"JQ2VSRHAPHXV","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"pith_short_16","alias_value":"JQ2VSRHAPHXV37LG","created_at":"2026-07-05T08:50:55Z"},{"alias_kind":"pith_short_8","alias_value":"JQ2VSRHA","created_at":"2026-07-05T08:50:55Z"}],"graph_snapshots":[{"event_id":"sha256:3d214502d1d00eda644f89a97e672af7cef2707f4018f0b08bad3055665b4b0e","target":"graph","created_at":"2026-07-05T08:50:55Z","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/2404.14531/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space self-consistent-field (CASSCF) calculations and experimental results. We compute quadrupole coupling constants for ice VIII and ice IX. We find that the inclusion of the environment is crucial for obtaining results that match the experimental data. The calculations for ice VIII are within the experimental uncertainty for both CASSCF and VQE-SCF for oxygen and lie close to the e","authors_text":"Aaron Fitzpatrick, D\\'aniel Nagy, Erik Rosendahl Kjellgren, Jacob Kongsted, Karl Michael Ziems, Peter Reinholdt, Phillip W. K. Jensen, Sonia Coriani, Stefan Knecht, Stephan P. A. Sauer","cross_cats":["physics.chem-ph"],"headline":"","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"quant-ph","submitted_at":"2024-04-22T18:59:07Z","title":"Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2404.14531","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":"sha256:57a18a8284ea575530a50f3cf95139e06e2590b6067a804100b454cff7b95286","target":"record","created_at":"2026-07-05T08:50:55Z","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":"067f0fd33de4cc2de1b4264c2758bb94b40e948e421e4b93829c46eb215f654e","cross_cats_sorted":["physics.chem-ph"],"license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","primary_cat":"quant-ph","submitted_at":"2024-04-22T18:59:07Z","title_canon_sha256":"b5ece546738bd83aa6ecb52e837af6a42936c98a46f713679fddabe25ad81b28"},"schema_version":"1.0","source":{"id":"2404.14531","kind":"arxiv","version":1}},"canonical_sha256":"4c355944e079ef5dfd66c6749fcb5d6e48809aaa9f759f23b6f5ac8d01681c8e","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"4c355944e079ef5dfd66c6749fcb5d6e48809aaa9f759f23b6f5ac8d01681c8e","first_computed_at":"2026-07-05T08:50:55.965254Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T08:50:55.965254Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"wubwj5bNwZLC3cttStFb5aa8WumOozt4V6iU0p7Lu9+j3ENRm7Vq06b3a1S/Q79Drv9UDHsrdK0xTEse45RSCQ==","signature_status":"signed_v1","signed_at":"2026-07-05T08:50:55.965662Z","signed_message":"canonical_sha256_bytes"},"source_id":"2404.14531","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:57a18a8284ea575530a50f3cf95139e06e2590b6067a804100b454cff7b95286","sha256:3d214502d1d00eda644f89a97e672af7cef2707f4018f0b08bad3055665b4b0e"],"state_sha256":"9a8258d90c503f3238fd031991d280d08822a9481510d794c17241f18a150644"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"yYOJyK53EuI6WZP3oBH5ziy5vIy76GxoB/qEm+1YS1DNNOdWf4RPrGp1YgT+WiaLiwgzRlWeWV21mYLPuIH4AQ==","signed_message":"bundle_sha256_bytes","signed_at":"2026-08-22T01:10:09.086005Z","bundle_sha256":"ea82ce713e91333000cb2bf16caee7232ba1329c032214660fd5d2a93ce344dc"}}