{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2016:QUEIBSNM65NE7TCFXBRRHKKHWQ","short_pith_number":"pith:QUEIBSNM","canonical_record":{"source":{"id":"1608.06396","kind":"arxiv","version":4},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2016-08-23T06:38:03Z","cross_cats_sorted":["physics.chem-ph","physics.comp-ph"],"title_canon_sha256":"8aec8694f83303177b8dd1ff8965ee829861e1c4f1a134392c3b54aea962dd76","abstract_canon_sha256":"f60913aa8da9240f737d9ca18f4021f165554febc41599c3c60cc3da8d39df37"},"schema_version":"1.0"},"canonical_sha256":"850880c9acf75a4fcc45b86313a947b4215f91168874be65a867061ec1d7faf3","source":{"kind":"arxiv","id":"1608.06396","version":4},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1608.06396","created_at":"2026-05-18T00:50:52Z"},{"alias_kind":"arxiv_version","alias_value":"1608.06396v4","created_at":"2026-05-18T00:50:52Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1608.06396","created_at":"2026-05-18T00:50:52Z"},{"alias_kind":"pith_short_12","alias_value":"QUEIBSNM65NE","created_at":"2026-05-18T12:30:41Z"},{"alias_kind":"pith_short_16","alias_value":"QUEIBSNM65NE7TCF","created_at":"2026-05-18T12:30:41Z"},{"alias_kind":"pith_short_8","alias_value":"QUEIBSNM","created_at":"2026-05-18T12:30:41Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2016:QUEIBSNM65NE7TCFXBRRHKKHWQ","target":"record","payload":{"canonical_record":{"source":{"id":"1608.06396","kind":"arxiv","version":4},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2016-08-23T06:38:03Z","cross_cats_sorted":["physics.chem-ph","physics.comp-ph"],"title_canon_sha256":"8aec8694f83303177b8dd1ff8965ee829861e1c4f1a134392c3b54aea962dd76","abstract_canon_sha256":"f60913aa8da9240f737d9ca18f4021f165554febc41599c3c60cc3da8d39df37"},"schema_version":"1.0"},"canonical_sha256":"850880c9acf75a4fcc45b86313a947b4215f91168874be65a867061ec1d7faf3","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:50:52.087989Z","signature_b64":"wJVkLiFOir/wwJ/Hx2/4AZELfMYOyN0hjH/tOZvcyCtoNzK9cSh+GdBDmcaRebDTBU+6RVsKJiKiuAY6YQv+CA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"850880c9acf75a4fcc45b86313a947b4215f91168874be65a867061ec1d7faf3","last_reissued_at":"2026-05-18T00:50:52.087376Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:50:52.087376Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"1608.06396","source_version":4,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T00:50:52Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"SqXs85yAluTd1/Ap/nr9xyW/4C93vdbI2P4cxlwGWxnw1wFLQJggvnR0DyDY8kc+XjUHqAQJSphu/Owkw2ilBw==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-27T22:25:24.374199Z"},"content_sha256":"eaf32e455b0307afbc894327dd6dd5c174a20679ed56ca9543bbaf02481870e7","schema_version":"1.0","event_id":"sha256:eaf32e455b0307afbc894327dd6dd5c174a20679ed56ca9543bbaf02481870e7"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2016:QUEIBSNM65NE7TCFXBRRHKKHWQ","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Theory and applications of generalized Pipek--Mezey Wannier functions","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph","physics.comp-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Elvar \\\"O. J\\'onsson, Hannes J\\'onsson, Martti Puska, Susi Lehtola","submitted_at":"2016-08-23T06:38:03Z","abstract_excerpt":"The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; J\\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an implementation thereof is described. Results are presented for systems with periodicity in one, two and three dimensions as well as isolated molecules. The generalized Pipek--Mezey Wannier functions (PMWF) are highly localized orbitals consistent with chemical intuition where a distinction is maintained between {\\sigma}- and {\\pi}-orbitals. The PMWF method is compared with the so-called maximally localized Wannier"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1608.06396","kind":"arxiv","version":4},"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"},"verdict_id":null},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T00:50:52Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"eBwpzC52k+eBoUH6bxJx40N/pgIt+xkGeBEzlOqKPeYrmMPGmy+0tI+ObxpfJxhnAjml5x/SWz2zUA8jT2ZEDg==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-27T22:25:24.374890Z"},"content_sha256":"002e62569ba581130e8dcca41c2d5f0ada7e4e49bf0359311c2ace72c49190b7","schema_version":"1.0","event_id":"sha256:002e62569ba581130e8dcca41c2d5f0ada7e4e49bf0359311c2ace72c49190b7"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/QUEIBSNM65NE7TCFXBRRHKKHWQ/bundle.json","state_url":"https://pith.science/pith/QUEIBSNM65NE7TCFXBRRHKKHWQ/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/QUEIBSNM65NE7TCFXBRRHKKHWQ/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":"2026-05-27T22:25:24Z","links":{"resolver":"https://pith.science/pith/QUEIBSNM65NE7TCFXBRRHKKHWQ","bundle":"https://pith.science/pith/QUEIBSNM65NE7TCFXBRRHKKHWQ/bundle.json","state":"https://pith.science/pith/QUEIBSNM65NE7TCFXBRRHKKHWQ/state.json","well_known_bundle":"https://pith.science/.well-known/pith/QUEIBSNM65NE7TCFXBRRHKKHWQ/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2016:QUEIBSNM65NE7TCFXBRRHKKHWQ","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":"f60913aa8da9240f737d9ca18f4021f165554febc41599c3c60cc3da8d39df37","cross_cats_sorted":["physics.chem-ph","physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2016-08-23T06:38:03Z","title_canon_sha256":"8aec8694f83303177b8dd1ff8965ee829861e1c4f1a134392c3b54aea962dd76"},"schema_version":"1.0","source":{"id":"1608.06396","kind":"arxiv","version":4}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1608.06396","created_at":"2026-05-18T00:50:52Z"},{"alias_kind":"arxiv_version","alias_value":"1608.06396v4","created_at":"2026-05-18T00:50:52Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1608.06396","created_at":"2026-05-18T00:50:52Z"},{"alias_kind":"pith_short_12","alias_value":"QUEIBSNM65NE","created_at":"2026-05-18T12:30:41Z"},{"alias_kind":"pith_short_16","alias_value":"QUEIBSNM65NE7TCF","created_at":"2026-05-18T12:30:41Z"},{"alias_kind":"pith_short_8","alias_value":"QUEIBSNM","created_at":"2026-05-18T12:30:41Z"}],"graph_snapshots":[{"event_id":"sha256:002e62569ba581130e8dcca41c2d5f0ada7e4e49bf0359311c2ace72c49190b7","target":"graph","created_at":"2026-05-18T00:50:52Z","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"},"paper":{"abstract_excerpt":"The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; J\\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an implementation thereof is described. Results are presented for systems with periodicity in one, two and three dimensions as well as isolated molecules. The generalized Pipek--Mezey Wannier functions (PMWF) are highly localized orbitals consistent with chemical intuition where a distinction is maintained between {\\sigma}- and {\\pi}-orbitals. The PMWF method is compared with the so-called maximally localized Wannier","authors_text":"Elvar \\\"O. J\\'onsson, Hannes J\\'onsson, Martti Puska, Susi Lehtola","cross_cats":["physics.chem-ph","physics.comp-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2016-08-23T06:38:03Z","title":"Theory and applications of generalized Pipek--Mezey Wannier functions"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1608.06396","kind":"arxiv","version":4},"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:eaf32e455b0307afbc894327dd6dd5c174a20679ed56ca9543bbaf02481870e7","target":"record","created_at":"2026-05-18T00:50:52Z","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":"f60913aa8da9240f737d9ca18f4021f165554febc41599c3c60cc3da8d39df37","cross_cats_sorted":["physics.chem-ph","physics.comp-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2016-08-23T06:38:03Z","title_canon_sha256":"8aec8694f83303177b8dd1ff8965ee829861e1c4f1a134392c3b54aea962dd76"},"schema_version":"1.0","source":{"id":"1608.06396","kind":"arxiv","version":4}},"canonical_sha256":"850880c9acf75a4fcc45b86313a947b4215f91168874be65a867061ec1d7faf3","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"850880c9acf75a4fcc45b86313a947b4215f91168874be65a867061ec1d7faf3","first_computed_at":"2026-05-18T00:50:52.087376Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T00:50:52.087376Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"wJVkLiFOir/wwJ/Hx2/4AZELfMYOyN0hjH/tOZvcyCtoNzK9cSh+GdBDmcaRebDTBU+6RVsKJiKiuAY6YQv+CA==","signature_status":"signed_v1","signed_at":"2026-05-18T00:50:52.087989Z","signed_message":"canonical_sha256_bytes"},"source_id":"1608.06396","source_kind":"arxiv","source_version":4}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:eaf32e455b0307afbc894327dd6dd5c174a20679ed56ca9543bbaf02481870e7","sha256:002e62569ba581130e8dcca41c2d5f0ada7e4e49bf0359311c2ace72c49190b7"],"state_sha256":"ace34f5c94b3751780ded9e4efa29b0f342c50a95735563a190659f3d7fcbe27"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"KTddBHONmpUqHSbwWo21eka+QqWJkrLLccX3H4n/Mpgv7exJp8zfN7x07ucTDFC9guK+od7+MLjxwyz+eYfSCw==","signed_message":"bundle_sha256_bytes","signed_at":"2026-05-27T22:25:24.378212Z","bundle_sha256":"4ca09216ad2060bd3d90095efeb04fd3c9601aa5b10ebff9b13326f099bee6fe"}}