{"doi":"10.1063/1.5126440","title":"TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings","abstract":"We present an algorithm for efficient calculation of analytic nonadiabatic derivative couplings between spin-adiabatic, time-dependent density functional theory states within the Tamm-Dancoff approximation. Our derivation is based on the direct differentiation of the Kohn-Sham pseudowavefunction using the framework of Ou et al. Our implementation is limited to the case of a system with an even number of electrons in a closed shell ground state, and we validate our algorithm against finite difference at an S1/T2 crossing of benzaldehyde. Through the introduction of a magnetic field spin-coupling operator, we break time-reversal symmetry to generate complex valued nonadiabatic derivative couplings. Although the nonadiabatic derivative couplings are complex valued, we find that a phase rotation can generate an almost entirely real-valued derivative coupling vector for the case of benzaldehyde.","journal":"The Journal of Chemical Physics","year":2020,"id":85979,"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":15,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9549,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2020-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":440606,"name":"Ethan Alguire","orcid":null,"position":1,"is_corresponding":false},{"id":439280,"name":"Shervin Fatehi","orcid":"0000-0002-9922-923X","position":2,"is_corresponding":false},{"id":270761,"name":"Yihan Shao","orcid":"0000-0001-9337-341X","position":3,"is_corresponding":false},{"id":439281,"name":"Joseph E. Subotnik","orcid":"0000-0003-2170-2020","position":4,"is_corresponding":false},{"id":439279,"name":"Nicole Bellonzi","orcid":"0000-0001-5171-9419","position":0,"is_corresponding":true}],"reference_count":80,"raw_metadata":null,"created_at":"2026-07-18T21:58:41.997408Z","pmid":"32007078","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":[]}