{"doi":"10.1103/physrevlett.55.2471","title":"Unified Approach for Molecular Dynamics and Density-Functional Theory","abstract":"We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems. In addition it permits the application of density-functional theory to much larger systems than previously feasible. The new technique is demonstrated by the calculation of some static and dynamic properties of crystalline silicon within a self-consistent pseudopotential framework.","journal":"Physical Review Letters","year":1985,"id":2357,"datarank":20.774291887827694,"base_score":9.274722630905451,"endowment":9.274722630905451,"self_citation_contribution":1.3912083946358178,"citation_network_contribution":19.383083493191876,"self_endowment_contribution":1.3912083946358178,"citer_contribution":19.383083493191876,"corpus_percentile":96.4,"corpus_rank":779,"citation_count":10664,"citer_count":183,"citers_with_citation_signal":183,"citers_with_endowment":183,"datacite_reuse_total":0,"is_dataset":false,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"1985-11-25","authors":[{"id":28920,"name":"Roberto Car","orcid":"0000-0001-5243-2647","position":2,"is_corresponding":false},{"id":19211,"name":"Michele Parrinello","orcid":"0000-0001-6550-3272","position":3,"is_corresponding":false}],"reference_count":11,"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":[]}