{"doi":"10.1103/physrevb.50.17953","title":"Projector augmented-wave method","abstract":"An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function. The augmentation procedure is generalized in that partial-wave expansions are not determined by the value and the derivative of the envelope function at some muffin-tin radius, but rather by the overlap with localized projector functions. The pseudopotential approach based on generalized separable pseudopotentials can be regained by a simple approximation.","journal":"Physical Review B","year":1994,"id":7413,"datarank":27.149720025840853,"base_score":11.388359477017012,"endowment":11.388359477017012,"self_citation_contribution":1.708253921552552,"citation_network_contribution":25.441466104288303,"self_endowment_contribution":1.708253921552552,"citer_contribution":25.441466104288303,"corpus_percentile":99.8,"corpus_rank":11,"citation_count":88287,"citer_count":200,"citers_with_citation_signal":200,"citers_with_endowment":200,"datacite_reuse_total":0,"is_dataset":false,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"1994-12-15","authors":[{"id":29225,"name":"Peter E. Blöchl","orcid":"0000-0002-1416-5207","position":1,"is_corresponding":false}],"reference_count":66,"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":[]}