{"id":"W2058802655","doi":"10.1021/acs.jctc.5b00072","title":"Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects","year":2015,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":43,"is_retracted":false,"has_abstract":true,"ca_institutions":"The Scarborough Hospital; University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Conical intersection; Adiabatic process; Surface hopping; Physics; Geometric phase; Quantum; Wave function; Diagonal; Statistical physics; Phase (matter); Conical surface; Quantum dynamics; Representation (politics); Coupling (piping); Classical mechanics; Quantum mechanics; Mathematics; Potential energy; Geometry; Materials 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008396444,0.0001723874,0.0007038577,0.0001977166,0.00006467495,0.00004887562,0.000124787,0.00007920205,0.00004693864],"category_scores_gemma":[0.000220804,0.0001341818,0.0003731093,0.0008879793,0.0002750846,0.0001717531,0.0000686192,0.0003311986,0.000001268628],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007533753,"about_ca_system_score_gemma":0.00003758428,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000821555,"about_ca_topic_score_gemma":1.652725e-7,"domain_scores_codex":[0.9984514,0.0003519496,0.0006027525,0.0001808731,0.0002347268,0.0001782958],"domain_scores_gemma":[0.9972467,0.001924368,0.0003302916,0.00008722811,0.0002491721,0.0001622399],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.008262731,0.00747387,0.004833016,0.0002050791,0.02200078,0.00003162733,0.003992335,0.004180842,0.4052433,0.3536277,0.00784068,0.182308],"study_design_scores_gemma":[0.004240431,0.00134003,0.0002239395,0.0001292393,0.005222494,0.00002238925,0.001970173,0.1829142,0.3697877,0.4330142,0.0006268176,0.0005084137],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5361156,0.0002038675,0.4632178,0.00008651484,0.00009472713,0.00004127256,0.000007785426,0.000006268988,0.0002261193],"genre_scores_gemma":[0.9931005,0.000007822524,0.006633187,0.0000593187,0.0001536388,0.000002976432,0.00002820787,0.00000982745,0.00000456166],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4569848,"threshold_uncertainty_score":0.5471774,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02466946160389644,"score_gpt":0.3610599616249988,"score_spread":0.3363905000211024,"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."}}