{"doi":"10.1103/physrevb.48.13115","title":"<i>Ab initio</i>molecular dynamics for open-shell transition metals","abstract":"We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of the Hellmann-Feynman forces after each time step are feasible for liquid noble and transition metals. This is possible with the use of Vanderbilt-type ``ultrasoft'' pseudopotentials and efficient conjugate-gradient techniques for the determination of the electronic ground state. Results for liquid copper and vanadium are presented.","journal":"Physical Review B","year":1993,"id":3979,"datarank":18.98964923372477,"base_score":9.003193193746572,"endowment":9.003193193746572,"self_citation_contribution":1.350478979061986,"citation_network_contribution":17.639170254662783,"self_endowment_contribution":1.350478979061986,"citer_contribution":17.639170254662783,"corpus_percentile":94.0,"corpus_rank":1186,"citation_count":8128,"citer_count":171,"citers_with_citation_signal":171,"citers_with_endowment":171,"datacite_reuse_total":0,"is_dataset":false,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"1993-11-01","authors":[{"id":39950,"name":"J. Hafner","orcid":null,"position":1,"is_corresponding":false},{"id":31125,"name":"Georg Kresse","orcid":"0000-0001-9102-4259","position":2,"is_corresponding":false},{"id":39951,"name":"J. Häfner","orcid":null,"position":3,"is_corresponding":false},{"id":31123,"name":"G. Kresse","orcid":null,"position":0,"is_corresponding":true}],"reference_count":23,"raw_metadata":{"citation_network_status":"fetched"},"created_at":"2026-03-01T18:20:47.508186Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}