{"id":"W2010577512","doi":"10.1063/1.3687922","title":"Open-system Kohn-Sham density functional theory","year":2012,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal","funders":"","keywords":"Density functional theory; Hermitian matrix; Hamiltonian (control theory); Orbital-free density functional theory; Physics; Quantum mechanics; Hartree–Fock method; Electronic structure; Electron; Hybrid functional; Mathematics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003435539,0.00008604506,0.0001365825,0.00001231226,0.0000442709,0.00002012693,0.000245615,0.00004072017,0.00003548243],"category_scores_gemma":[0.0000156517,0.00005325769,0.0000799866,0.0000877042,0.00003384066,0.0001700611,0.00006453042,0.0002606186,0.00001594974],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005305517,"about_ca_system_score_gemma":0.00001281173,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":9.516749e-7,"about_ca_topic_score_gemma":4.387677e-8,"domain_scores_codex":[0.999449,0.00004305586,0.0001709789,0.0000296627,0.0001695473,0.0001378228],"domain_scores_gemma":[0.9995736,0.00007885245,0.00006874042,0.0001394801,0.0000633595,0.00007592629],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001937964,0.00007603844,0.0001602965,0.00005190458,0.000292503,0.00000287996,0.0003409912,0.002207288,0.9395658,0.02652472,0.0238838,0.006699911],"study_design_scores_gemma":[0.0005715634,0.00002464037,0.001193174,0.00004650156,0.0001859063,0.000422275,0.0001609165,0.0006423627,0.9818612,0.01058953,0.004106109,0.0001958155],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9490654,0.0006344562,0.04511725,0.00003351615,0.0009492777,0.00006261155,0.000002692585,0.00003042977,0.004104401],"genre_scores_gemma":[0.9986083,0.000007121305,0.0002569947,0.00005745936,0.001030493,6.094018e-7,0.000001313709,0.00001512012,0.0000226201],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0495429,"threshold_uncertainty_score":0.2171786,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01151096053034257,"score_gpt":0.2036383812355743,"score_spread":0.1921274207052318,"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."}}