{"paper":{"title":"Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO","license":"","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"cond-mat.str-el","authors_text":"D. Alf\\`e, J. Brodholt, M. Alfredsson, M. J. Gillan M. D. Towler, R. J. Needs","submitted_at":"2005-02-21T16:19:58Z","abstract_excerpt":"We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being represented by a systematically convergeable cubic-spline basis. Systematic tests are presented on system-size errors using periodically repeating cells of up to over 600 atoms. The equilibrium lattice parameter of the rock-salt structure obtained within DMC is almost identical to the Hartree-Fock result, which is close to the experimental value. The DMC result f"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0502510","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"}