{"doi":"10.1088/0953-8984/14/11/301","title":"First-principles simulation: ideas, illustrations and the CASTEP code","abstract":"First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code.","journal":"Journal of Physics: Condensed Matter","year":2002,"id":8115,"datarank":1.404896349526145,"base_score":9.365975663507632,"endowment":9.365975663507632,"self_citation_contribution":1.404896349526145,"citation_network_contribution":0.0,"self_endowment_contribution":1.404896349526145,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":11683,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.0447,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2002-03-08","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":72154,"name":"Philip J. D. Lindan","orcid":null,"position":1,"is_corresponding":false},{"id":72155,"name":"M J Probert","orcid":null,"position":2,"is_corresponding":false},{"id":72156,"name":"C J Pickard","orcid":null,"position":3,"is_corresponding":false},{"id":72157,"name":"P. J. Hasnip","orcid":"0000-0002-4314-4093","position":4,"is_corresponding":false},{"id":72158,"name":"S J Clark","orcid":null,"position":5,"is_corresponding":false},{"id":72159,"name":"M. C. Payne","orcid":"0000-0002-5250-8549","position":6,"is_corresponding":false},{"id":72160,"name":"Matthew Segall","orcid":"0000-0002-2105-6535","position":7,"is_corresponding":false},{"id":72161,"name":"Matt Probert","orcid":"0000-0002-1130-9316","position":8,"is_corresponding":false},{"id":72162,"name":"Chris J. Pickard","orcid":"0000-0002-9684-5432","position":9,"is_corresponding":false},{"id":72163,"name":"Stewart J. Clark","orcid":"0000-0003-4792-7738","position":10,"is_corresponding":false},{"id":72153,"name":"M D Segall","orcid":null,"position":0,"is_corresponding":true}],"reference_count":69,"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,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}