{"id":"W3147899974","doi":"10.1117/3.2510243.ch33","title":"Density Functional Theory","year":2019,"lang":"en","type":"book-chapter","venue":"SPIE eBooks","topic":"Advanced Physical and Chemical Molecular Interactions","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"Wilfrid Laurier University","funders":"","keywords":"Computer science","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":[0.0006825097,0.001382532,0.003159746,0.001456035,0.001606226,0.001911188,0.003313733,0.002273511,0.1091546],"category_scores_gemma":[0.001394147,0.0008054682,0.001234744,0.002518571,0.0007299891,0.001358593,0.002317384,0.003473553,0.06241019],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001021484,"about_ca_system_score_gemma":0.001315373,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0038982,"about_ca_topic_score_gemma":0.005711683,"domain_scores_codex":[0.9992613,0.0002084294,0.00002334865,0.00008391911,0.0003678613,0.00005516886],"domain_scores_gemma":[0.9995124,0.000130303,0.00001650914,0.000141381,0.0001702743,0.00002904494],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00003718689,0.0001053833,0.0001256284,0.001136383,0.0001136225,0.0001004674,0.00005751281,0.02540364,0.0007448252,0.431172,0.3707215,0.1702818],"study_design_scores_gemma":[0.00006148584,0.0000500644,0.0002870796,0.000467651,0.00005487341,0.0001673223,0.00006155196,0.1572542,0.001812524,0.2945678,0.5451269,0.0000886033],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"other","genre_gemma":"other","genre_scores_codex":[0.004346469,0.01822091,0.3948876,0.002311563,0.004981738,0.0005334616,0.01995319,0.009086329,0.5456789],"genre_scores_gemma":[0.05899378,0.01790496,0.3868121,0.0023816,0.001161552,0.004174934,0.03080312,0.00940516,0.4883628],"genre_candidate":"other","genre_consensus":"other","teacher_disagreement_score":0.1091546,"threshold_uncertainty_score":0.3651586,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01323998207830443,"score_gpt":0.2165811130757928,"score_spread":0.2033411309974884,"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."}}