{"id":"W2087277151","doi":"10.1063/1.2716640","title":"Direct optimization of nodal hypersurfaces in approximate wave functions","year":2007,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Universität Bielefeld; Simon Fraser University; Deutsche Forschungsgemeinschaft","keywords":"Hypersurface; Wave function; Eigenvalues and eigenvectors; Node (physics); Mathematics; Function (biology); Operator (biology); Mathematical analysis; Simple (philosophy); Applied mathematics; Physics; Quantum mechanics; Chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001858772,0.0007678542,0.0008355014,0.0006821774,0.0005512987,0.0009158716,0.001041661,0.0008574128,0.00212966],"category_scores_gemma":[0.004421129,0.0004964856,0.0004742111,0.0004921939,0.001217607,0.00082876,0.001161637,0.0006913362,0.0004488135],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001184607,"about_ca_system_score_gemma":0.001212081,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002887134,"about_ca_topic_score_gemma":0.003772154,"domain_scores_codex":[0.999496,0.0002219478,0.0000198512,0.00005393444,0.0001649149,0.0000433628],"domain_scores_gemma":[0.9990152,0.0006068224,0.00005239471,0.0001373902,0.0001519323,0.00003613779],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00007364488,0.00003884937,0.0004510568,0.0000993036,0.00001561552,0.00005457223,0.00008329108,0.9127015,0.003771711,0.06133583,0.0004573053,0.02091731],"study_design_scores_gemma":[0.00001185339,0.00001109045,0.00004487335,0.00000616596,0.000001536564,0.000005908667,0.000009116409,0.9900628,0.0008150711,0.008733564,0.0002926208,0.000005394221],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1292486,0.0001978175,0.8587767,0.0001870449,0.00003429275,0.00014025,0.000142345,0.0003327673,0.01094025],"genre_scores_gemma":[0.5782492,0.0001518328,0.4170511,0.00007279541,0.00001097773,0.0003904695,0.0001977322,0.000383669,0.003492133],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002887134,"threshold_uncertainty_score":0.009830236,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01417659200998031,"score_gpt":0.2427606808369734,"score_spread":0.228584088826993,"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."}}