{"id":"W2791332125","doi":"10.1007/s00214-018-2209-0","title":"A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities","year":2018,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"","keywords":"Kohn–Sham equations; Inversion (geology); Eigenvalues and eigenvectors; Simple (philosophy); Hartree–Fock method; Spin density; Algorithm; SIMPLE algorithm; Physics; Density functional theory; Quantum mechanics; Mathematics; Computer science; Computational physics; Condensed matter physics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005358931,0.0007500902,0.0007536774,0.0006516041,0.0009723078,0.0009640285,0.001882377,0.001173105,0.01970803],"category_scores_gemma":[0.002176114,0.0004264668,0.0006641095,0.0007664808,0.000484232,0.001430016,0.001529992,0.001878443,0.00624254],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003663021,"about_ca_system_score_gemma":0.001387102,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002300152,"about_ca_topic_score_gemma":0.004973002,"domain_scores_codex":[0.9997866,0.0000248838,0.00001558011,0.00004042616,0.0001130331,0.00001952193],"domain_scores_gemma":[0.999689,0.0001082508,0.00001366216,0.0000634794,0.0001065416,0.00001907575],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001713017,0.0002422117,0.0004918896,0.0004474127,0.00008657987,0.0003243556,0.0002538427,0.1053504,0.02362248,0.214206,0.02019669,0.6346068],"study_design_scores_gemma":[0.0001543094,0.00006055527,0.0002658348,0.00003777228,0.00002462083,0.0003143401,0.00007636353,0.7986851,0.00830672,0.1694203,0.02259063,0.00006341164],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.001558679,0.00003923669,0.9941099,0.0001178264,0.00009250934,0.00009650416,0.00009220724,0.0006431429,0.003249958],"genre_scores_gemma":[0.02846008,0.00008138338,0.9645237,0.00009813938,0.00005221337,0.0002962852,0.0002356177,0.0003753978,0.005877247],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01970803,"threshold_uncertainty_score":0.06592995,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005605575835663267,"score_gpt":0.2475941600927635,"score_spread":0.2419885842571002,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}