{"id":"W1995049963","doi":"10.1021/ct800514z","title":"Reconstruction of Density Functionals from Kohn−Sham Potentials by Integration along Density Scaling Paths","year":2009,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Kohn–Sham equations; Scaling; Virial theorem; Density functional theory; Path integral formulation; Physics; Transformation (genetics); Orbital-free density functional theory; Line (geometry); Electron density; Path (computing); Gauge (firearms); Statistical physics; Hybrid functional; Electron; Quantum mechanics; Mathematics; Chemistry; Quantum; Materials science; Geometry; Computer science","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":[0.001133225,0.000522495,0.0004288157,0.0008330787,0.0005208875,0.0009083707,0.0008718361,0.0005964524,0.0020599],"category_scores_gemma":[0.002422281,0.0002664299,0.0004853533,0.0005481782,0.001067932,0.001666743,0.0008614853,0.0009264373,0.0004041816],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008237592,"about_ca_system_score_gemma":0.0006978462,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009408139,"about_ca_topic_score_gemma":0.0009251098,"domain_scores_codex":[0.9997711,0.00008047892,0.00001343484,0.00001733591,0.00009345722,0.00002417296],"domain_scores_gemma":[0.9997025,0.0001366371,0.00002271351,0.00007790836,0.00004277319,0.00001731506],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00003913968,0.00003565021,0.0003162415,0.0001064414,0.00001162817,0.000197264,0.0001793702,0.1198758,0.005059755,0.8551316,0.0005800786,0.01846699],"study_design_scores_gemma":[0.00001210656,0.000018448,0.0001167453,0.00001764632,0.000003256692,0.0000910804,0.00004042567,0.7219837,0.00338775,0.2726829,0.001631612,0.00001432388],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2196103,0.0006142219,0.7599654,0.0004805295,0.00009568603,0.0001046294,0.0001810283,0.0005578063,0.01839039],"genre_scores_gemma":[0.6967251,0.0008429348,0.2969945,0.0001004753,0.00002978013,0.0001583233,0.0002628415,0.000393901,0.004491975],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.0020599,"threshold_uncertainty_score":0.006891072,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007540371637372333,"score_gpt":0.2470461055740314,"score_spread":0.2395057339366591,"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."}}