{"paper":{"title":"The Static, Dynamic and Electronic Properties of Liquid Gallium Studied by First-Principles Simulation","license":"","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"mtrl-th","authors_text":"Allan Simpson (Edinburgh Parallel Computing Centre, Cambridge University, Edinburgh University, Janusz M. Holender, Keele, Keele University, Mike C. Payne (Cavendish Laboratory, Mike J. Gillan (Physics Department, U.K.)","submitted_at":"1995-02-27T15:54:59Z","abstract_excerpt":"First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K and 982 K. The simulations use the density-functional pseudopotential method and the system is maintained on the Born-Oppenheimer surface by conjugate gradients relaxation. The static structure factor and radial distribution function of the simulated system agree very closely with experimental data, but the diffusion coefficient is noticeably lower than measured values. The long simulations allow us to calculate the dy"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"mtrl-th/9502006","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"}