{"doi":"10.1063/5.0046617","title":"Fast periodic Gaussian density fitting by range separation","abstract":"We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The three-center integrals are divided into two parts by range-separating the Coulomb kernel, with the short-range part evaluated in real space and the long-range part in reciprocal space. With a few algorithmic optimizations, we show that this new method—which we call range-separated GDF (RSGDF)—scales sublinearly to linearly with the number of k-points for small to medium-sized k-point meshes that are commonly used in periodic calculations with electron correlation. Numerical results on a few three-dimensional solids show about ten-fold speedups over the previously developed GDF with little precision loss. The error introduced by RSGDF is about 10−5 Eh in the converged Hartree–Fock energy with default auxiliary basis sets and can be systematically reduced by increasing the size of the auxiliary basis with little extra work.","journal":"The Journal of Chemical Physics","year":2021,"id":165205,"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":36,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9531,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2021-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":430151,"name":"Timothy C. Berkelbach","orcid":"0000-0002-7445-2136","position":1,"is_corresponding":false},{"id":688767,"name":"Hong‐Zhou Ye","orcid":null,"position":0,"is_corresponding":true}],"reference_count":79,"raw_metadata":null,"created_at":"2026-07-18T23:45:36.425208Z","pmid":"33832275","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":[]}