{"paper":{"title":"Efficient generation of realistic model systems of amorphous silica","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.other"],"primary_cat":"physics.comp-ph","authors_text":"Joachim Reiner, Louis Schlapbach, Matteo Farnesi Camellone, Urs Sennhauser","submitted_at":"2011-09-13T17:12:03Z","abstract_excerpt":"We used classical molecular dynamics and the van Beest Kramer van Santen (BKS) potential to generate small model systems of amorphous silica. We further optimized the classically equilibrated configurations using plane wave based density functional theory and a generalized gradient (GGA) approximation. Within ab initio treatment we showed that both geometry optimization and Car-Parrinello annealing lead to the same final configurations but the CPU time required for the geometry optimization to reach convergence is one fifth of the time needed by a Car-Parrinello annealing. In addition during t"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1109.2852","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"}