{"paper":{"title":"Stochastic sampling of the isothermal-isobaric ensemble: phase diagram of crystalline solids from molecular dynamics simulation","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.stat-mech","authors_text":"Alex Antonelli, Samuel Cajahuaringa","submitted_at":"2018-06-28T01:07:28Z","abstract_excerpt":"A methodology to sample the isothermal-isobaric ensemble using Langevin dynamics is proposed, which combines novel features of geometric integrators for the equations of motion. By employing the Trotter expansion, the methodology generates a robust, symmetric and accurate numerical algorithm. In order to show that the proposed method correctly samples the phase-space, simulations in the isotropic NPT ensemble were carried out for two analytical examples. Also this method permits to study a solid-solid phase transition, by conducting a fully flexible-cell molecular dynamics simulation. Addition"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1806.10727","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"}