{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2026:THM4DI3ENXFO4GVNXY2B6SBMYW","short_pith_number":"pith:THM4DI3E","schema_version":"1.0","canonical_sha256":"99d9c1a3646dcaee1aadbe341f482cc59b32ae5e13aa894ebf758da0f7a3e5be","source":{"kind":"arxiv","id":"2607.18096","version":1},"attestation_state":"computed","paper":{"title":"Optimal transition states for polaron hopping transport without supercells","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Matteo Giantomassi, Samuel Ponc\\'e, Vasilii Vasilchenko, Xavier Gonze","submitted_at":"2026-07-20T15:58:39Z","abstract_excerpt":"Polaron formation localizes charge carriers and drives a crossover from band-like to hopping transport in materials. Hopping dynamics can be obtained from DFT supercell calculations of transition states, but these suffer from polaron self-interaction, spurious electrostatics, and poor scaling with polaron size. We introduce a supercell-free framework for \\textit{ab initio} polaron hopping transport based on variational polaron equations and the string method. The approach optimizes transition states between self-trapped polaron states directly in reciprocal space and provides the polaron confi"},"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":"2607.18096","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-07-20T15:58:39Z","cross_cats_sorted":[],"title_canon_sha256":"131de5b260390bc07cd68008d59381fef7bafebf8c3c2d7d2b5ad00f693d46d7","abstract_canon_sha256":"b23563cb90c63e9701c0085a19974f3c22e35bf6fdea2c0f2cfea2442c4d71bb"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-21T02:22:16.121565Z","signature_b64":"oiIjPYNsi29FpFDqchCo03i4ybzafT2SHGS/ySUSmystKMLFIeJx+r2aOMzgG1RoO41W2dbz6e321NCVJydWCA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"99d9c1a3646dcaee1aadbe341f482cc59b32ae5e13aa894ebf758da0f7a3e5be","last_reissued_at":"2026-07-21T02:22:16.120757Z","signature_status":"signed_v1","first_computed_at":"2026-07-21T02:22:16.120757Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Optimal transition states for polaron hopping transport without supercells","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Matteo Giantomassi, Samuel Ponc\\'e, Vasilii Vasilchenko, Xavier Gonze","submitted_at":"2026-07-20T15:58:39Z","abstract_excerpt":"Polaron formation localizes charge carriers and drives a crossover from band-like to hopping transport in materials. Hopping dynamics can be obtained from DFT supercell calculations of transition states, but these suffer from polaron self-interaction, spurious electrostatics, and poor scaling with polaron size. We introduce a supercell-free framework for \\textit{ab initio} polaron hopping transport based on variational polaron equations and the string method. The approach optimizes transition states between self-trapped polaron states directly in reciprocal space and provides the polaron confi"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.18096","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/2607.18096/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":"2607.18096","created_at":"2026-07-21T02:22:16.121175+00:00"},{"alias_kind":"arxiv_version","alias_value":"2607.18096v1","created_at":"2026-07-21T02:22:16.121175+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2607.18096","created_at":"2026-07-21T02:22:16.121175+00:00"},{"alias_kind":"pith_short_12","alias_value":"THM4DI3ENXFO","created_at":"2026-07-21T02:22:16.121175+00:00"},{"alias_kind":"pith_short_16","alias_value":"THM4DI3ENXFO4GVN","created_at":"2026-07-21T02:22:16.121175+00:00"},{"alias_kind":"pith_short_8","alias_value":"THM4DI3E","created_at":"2026-07-21T02:22:16.121175+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/THM4DI3ENXFO4GVNXY2B6SBMYW","json":"https://pith.science/pith/THM4DI3ENXFO4GVNXY2B6SBMYW.json","graph_json":"https://pith.science/api/pith-number/THM4DI3ENXFO4GVNXY2B6SBMYW/graph.json","events_json":"https://pith.science/api/pith-number/THM4DI3ENXFO4GVNXY2B6SBMYW/events.json","paper":"https://pith.science/paper/THM4DI3E"},"agent_actions":{"view_html":"https://pith.science/pith/THM4DI3ENXFO4GVNXY2B6SBMYW","download_json":"https://pith.science/pith/THM4DI3ENXFO4GVNXY2B6SBMYW.json","view_paper":"https://pith.science/paper/THM4DI3E","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2607.18096&json=true","fetch_graph":"https://pith.science/api/pith-number/THM4DI3ENXFO4GVNXY2B6SBMYW/graph.json","fetch_events":"https://pith.science/api/pith-number/THM4DI3ENXFO4GVNXY2B6SBMYW/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/THM4DI3ENXFO4GVNXY2B6SBMYW/action/timestamp_anchor","attest_storage":"https://pith.science/pith/THM4DI3ENXFO4GVNXY2B6SBMYW/action/storage_attestation","attest_author":"https://pith.science/pith/THM4DI3ENXFO4GVNXY2B6SBMYW/action/author_attestation","sign_citation":"https://pith.science/pith/THM4DI3ENXFO4GVNXY2B6SBMYW/action/citation_signature","submit_replication":"https://pith.science/pith/THM4DI3ENXFO4GVNXY2B6SBMYW/action/replication_record"}},"created_at":"2026-07-21T02:22:16.121175+00:00","updated_at":"2026-07-21T02:22:16.121175+00:00"}