{"id":"W4307193782","doi":"10.1063/5.0109607","title":"A laboratory frame density matrix for ultrafast quantum molecular dynamics","year":2022,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Laser-Matter Interactions and Applications","field":"Physics and Astronomy","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa; National Research Council Canada","funders":"","keywords":"Molecular dynamics; Density matrix; Formalism (music); Quantum; Physics; Excited state; Quantum dynamics; Statistical physics; Frame (networking); Quantum mechanics; Classical mechanics; Computer science","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001813317,0.0006711758,0.0006742339,0.001011888,0.00092225,0.001665003,0.001591034,0.001371859,0.006381837],"category_scores_gemma":[0.003250385,0.0003570927,0.0006880744,0.0009784069,0.002659139,0.003030493,0.001773261,0.002729975,0.002351738],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009926826,"about_ca_system_score_gemma":0.001282315,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001350429,"about_ca_topic_score_gemma":0.001028827,"domain_scores_codex":[0.9991186,0.0002959062,0.00004039322,0.0001303538,0.0003436791,0.00007096631],"domain_scores_gemma":[0.9990289,0.0002652936,0.0001036806,0.0003240714,0.0001912328,0.00008675615],"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":[0.000005451603,0.00001199144,0.00002784686,0.000022,0.000002362511,0.00002160432,0.00003541397,0.002991122,0.00170984,0.9914256,0.000553432,0.003193356],"study_design_scores_gemma":[0.00001120392,0.00005305957,0.0001483896,0.00004069887,0.00000539203,0.0001314993,0.00004070267,0.1467299,0.002251605,0.8307893,0.01975411,0.00004397946],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.004157683,0.0004689212,0.9819109,0.0003460656,0.0002003529,0.00006670923,0.0002185543,0.0001129666,0.01251778],"genre_scores_gemma":[0.26213,0.001863582,0.7204144,0.0006889864,0.0005354147,0.0007302522,0.0006221468,0.0003714534,0.01264382],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006381837,"threshold_uncertainty_score":0.02134937,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005809998442281908,"score_gpt":0.2587789862682174,"score_spread":0.2529689878259355,"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."}}