{"id":"W2224238904","doi":"10.1063/1.4937943","title":"Kohn–Sham exchange-correlation potentials from second-order reduced density matrices","year":2015,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":57,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University; Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Correlation; Kohn–Sham equations; Density matrix; Ground state; Inversion (geology); Basis (linear algebra); Matrix (chemical analysis); Mathematics; Electron density; Statistical physics; Physics; Electron; Algorithm; Applied mathematics; Quantum mechanics; Density functional theory; Chemistry; Geometry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0008890739,0.0006030001,0.0006451092,0.000867154,0.0008309587,0.0008866446,0.001763139,0.0007345498,0.006800584],"category_scores_gemma":[0.001944457,0.0003847059,0.0006811857,0.0007214071,0.0005316905,0.00120474,0.0009380495,0.001506352,0.002405042],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004889197,"about_ca_system_score_gemma":0.001630276,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001437644,"about_ca_topic_score_gemma":0.002075332,"domain_scores_codex":[0.9997028,0.00005882752,0.00001169852,0.00001799929,0.000181858,0.00002679733],"domain_scores_gemma":[0.9995553,0.0002093345,0.00002424522,0.00009756334,0.00009557316,0.00001800996],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00008768804,0.0001287359,0.0003360932,0.0005358236,0.00004438413,0.0002825458,0.0002540122,0.2844388,0.016736,0.5584364,0.005215967,0.1335035],"study_design_scores_gemma":[0.00002459479,0.00002680705,0.00009472806,0.00002785334,0.000005158782,0.0001108475,0.00003549136,0.8763831,0.004687439,0.111724,0.006852504,0.0000273701],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.007370161,0.0001125183,0.984857,0.0001330148,0.00005903471,0.0001361462,0.0001532625,0.0004400297,0.006738949],"genre_scores_gemma":[0.09783696,0.0002727793,0.8948993,0.00009713964,0.00003394737,0.0005277944,0.0004610381,0.0003953849,0.005475634],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006800584,"threshold_uncertainty_score":0.02275026,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01948514129077385,"score_gpt":0.2572294649405493,"score_spread":0.2377443236497754,"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."}}