{"doi":"10.1103/physrevb.46.6671","title":"Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation","abstract":"Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space cutoff of the spurious long-range components of the second-order gradient expansion for the exchange-correlation hole. We have found that this density functional performs well in numerical tests for a variety of systems: (1) Total energies of 30 atoms are highly accurate. (2) Ionization energies and electron affinities are improved in a statistical sense, although significant interconfigurational and interterm errors remain. (3) Accurate atomization energies are found for seven hydrocarbon molecules, with a rms error per bond of 0.1 eV, compared with 0.7 eV for the LSD approximation and 2.4 eV for the Hartree-Fock approximation. (4) For atoms and molecules, there is a cancellation of error between density functionals for exchange and correlation, which is most striking whenever the Hartree-Fock result is furthest from experiment. (5) The surprising LSD underestimation of the lattice constants of Li and Na by 3–4 % is corrected, and the magnetic ground state of solid Fe is restored. (6) The work function, surface energy (neglecting the long-range contribution), and curvature energy of a metallic surface are all slightly reduced in comparison with LSD. Taking account of the positive long-range contribution, we find surface and curvature energies in good agreement with experimental or exact values. Finally, a way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects.","journal":"Physical Review B","year":1992,"id":565,"datarank":22.61530263598986,"base_score":9.994104920119742,"endowment":9.994104920119742,"self_citation_contribution":1.4991157380179616,"citation_network_contribution":21.116186897971897,"self_endowment_contribution":1.4991157380179616,"citer_contribution":21.116186897971897,"corpus_percentile":98.9,"corpus_rank":228,"citation_count":21896,"citer_count":188,"citers_with_citation_signal":188,"citers_with_endowment":188,"datacite_reuse_total":0,"is_dataset":false,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"1992-09-15","authors":[{"id":5718,"name":"J. A. Chevary","orcid":null,"position":1,"is_corresponding":false},{"id":5719,"name":"S. H. Vosko","orcid":null,"position":2,"is_corresponding":false},{"id":5720,"name":"Koblar A. Jackson","orcid":null,"position":3,"is_corresponding":false},{"id":5721,"name":"Mark R. Pederson","orcid":"0000-0002-1236-7438","position":4,"is_corresponding":false},{"id":5722,"name":"D. J. Singh","orcid":null,"position":5,"is_corresponding":false},{"id":5723,"name":"Carlos Fiolhais","orcid":"0000-0002-1527-0738","position":6,"is_corresponding":false},{"id":5724,"name":"Koblar Alan Jackson","orcid":"0000-0002-5342-7978","position":7,"is_corresponding":false},{"id":5725,"name":"David J. Singh","orcid":"0000-0001-7750-1485","position":8,"is_corresponding":false},{"id":5717,"name":"John P. Perdew","orcid":"0000-0003-4237-824X","position":0,"is_corresponding":true}],"reference_count":114,"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":[]}