{"paper":{"title":"Efficient systematic scheme to construct second-principles lattice-dynamical models","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Carlos Escorihuela-Sayalero (LIST), Jacek C. Wojde{\\l}(ICMAB-CSIC), Jorge \\'I\\~niguez (LIST & ICMAB-CSIC)","submitted_at":"2016-08-24T12:15:20Z","abstract_excerpt":"We start from the polynomic interatomic potentials introduced by Wojde{\\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's adjustable parameters -- to devise a scheme for the construction of first-principles-based ({\\em second-principles}) models for large-scale lattice-dynamical simulations. Our method presents the following convenient features. The parameters of the model are computed in a very fast and efficient way, as it is possible to recast the fit to a training set of fir"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1608.06788","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"}