{"paper":{"title":"The Smeagol method for spin- and molecular-electronics","license":"","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.mes-hall","authors_text":"A. R. Rocha, C. Lambert, J. Ferrer, S. Bailey, S. Sanvito, V. M. Garc\\'ia-Su\\'arez","submitted_at":"2005-10-04T14:53:27Z","abstract_excerpt":"{\\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of atomic junctions, which integrates the non-equilibrium Green's function method with density functional theory. This is currently implemented in the package {\\it Smeagol}. The heart of {\\it Smeagol} is our novel scheme for constructing the surface Green's functions describing the current/voltage probes. It consists of a direct summation of both open and closed "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0510083","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":""},"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"}