{"id":"W2783464124","doi":"10.1007/s00214-017-2194-8","title":"On the performance of multi-state transition filtering in mixed quantum-classical Liouville surface-hopping simulations: beyond two- and three-state quantum subsystems","year":2018,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Quantum; Statistical physics; Degrees of freedom (physics and chemistry); Quantum system; Quantum algorithm; Quantum state; Physics; Work (physics); State (computer science); Surface hopping; Quantum mechanics; Mathematics; Algorithm","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002851714,0.0002395804,0.0003220172,0.00001795907,0.0001875997,0.00004277881,0.0001754019,0.00005241713,0.0003590155],"category_scores_gemma":[0.0000375997,0.0001765735,0.00006433712,0.0001758803,0.0008838954,0.0001025364,0.00007060284,0.0002871549,0.0000111172],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003563916,"about_ca_system_score_gemma":0.00001868163,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004532303,"about_ca_topic_score_gemma":0.00000731187,"domain_scores_codex":[0.9986503,0.00004249246,0.00040277,0.0003230034,0.0002146037,0.0003667961],"domain_scores_gemma":[0.9990307,0.0004719337,0.0001135738,0.0002380899,0.00007728458,0.00006839608],"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":[0.0007409869,0.0003848106,0.01002587,0.0002477833,0.0001317919,0.000002603785,0.001331539,0.002603472,0.8854288,0.09869993,0.00003102151,0.0003713978],"study_design_scores_gemma":[0.0008837025,0.00007110165,0.0009632427,0.0002335377,0.00001791266,9.190137e-7,0.0001981276,0.4317934,0.5306977,0.0349017,0.000008464483,0.0002301484],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9971857,0.00003975557,0.001368391,0.0001908856,0.00005879471,0.0001845871,0.0001051628,0.00002301006,0.0008436915],"genre_scores_gemma":[0.9997489,0.000007394852,0.0000456685,0.00002771901,0.0001082536,0.00001386686,0.00001597323,0.00002031428,0.00001191303],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.42919,"threshold_uncertainty_score":0.7200457,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01246086235862571,"score_gpt":0.25439109458044,"score_spread":0.2419302322218143,"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."}}