{"paper":{"title":"AFLOW$\\pi$: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"A. Calzolari, A. R. Supka, C. Toher, D. Ceresoli, L. Liyanage, M. Buongiorno Nardelli, M. Fornari, P. D'Amico, P. Gopal, R. Al Rahal Al Orabi, S. Curtarolo, S. Mahatara, T. E. Lyons","submitted_at":"2017-01-24T15:21:45Z","abstract_excerpt":"Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$\\pi$ we introduce a framework for high-throughput first principles calculations that automatically generates tight-binding hamiltonians without any additional input. Several additional features are included in AFLOW$\\pi$ with the intent to simplify the self-consistent calculation of Hubbard U corrections, the calculations of phonon dispersions, elastic properties, complex dielectric constants, and electronic transport coefficients. As exam"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1701.06921","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"}