{"paper":{"title":"Diamond and $\\beta$-tin structures of Si studied with quantum Monte Carlo calculations","license":"","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"D. Alf\\`e, M. D. Towler, M. J. Gillan (University College London), R. J. Needs (Cavendish Laboratory, University of Cambridge)","submitted_at":"2004-07-01T16:35:47Z","abstract_excerpt":"We have used diffusion quantum Monte Carlo (DMC) calculations to study the pressure-induced phase transition from the diamond to $\\beta$-tin structure in silicon. The calculations employ the pseudopotential technique and systematically improvable B-spline basis sets. We show that in order to achieve a precision of 1 GPa in the transition pressure the non-cancelling errors in the energies of the two structures must be reduced to 30 meV/atom. Extensive tests on system size errors, non-local pseudopotential errors, basis-set incompleteness errors, and other sources of error, performed on periodic"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0407038","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"}