{"doi":"10.1063/5.0187856","title":"Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators","abstract":"We calculate bandgaps of 12 inorganic semiconductors and insulators composed of atoms from the first three rows of the Periodic Table using periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). Our calculations are performed with atom-centered triple-zeta basis sets and up to 64 k-points in the Brillouin zone. We analyze the convergence behavior with respect to the number of orbitals and number of k-points sampled using composite corrections and extrapolations to produce our final values. When accounting for electron-phonon corrections to experimental bandgaps, we find that EOM-CCSD has a mean signed error of -0.12 eV and a mean absolute error of 0.42 eV; the largest outliers are C (error of -0.93 eV), BP (-1.00 eV), and LiH (+0.78 eV). Surprisingly, we find that the more affordable partitioned EOM-MP2 theory performs as well as EOM-CCSD.","journal":"The Journal of Chemical Physics","year":2024,"id":429947,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":21,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9473,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2024-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":798098,"name":"Xiao Wang","orcid":"0000-0003-1402-7522","position":1,"is_corresponding":false},{"id":430151,"name":"Timothy C. Berkelbach","orcid":"0000-0002-7445-2136","position":2,"is_corresponding":false},{"id":1232600,"name":"Ethan Vo","orcid":"0000-0001-9059-4911","position":0,"is_corresponding":true}],"reference_count":57,"raw_metadata":null,"created_at":"2026-07-19T01:59:11.328802Z","pmid":"38265084","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":[]}