{"id":"W4415699051","doi":"10.1080/00268976.2025.2577825","title":"The quantum mechanical potential of mean force: density matrix formulation, estimators, and constrained path integral molecular dynamics integrators","year":2025,"lang":"en","type":"article","venue":"Molecular Physics","topic":"Quantum, superfluid, helium dynamics","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Perimeter Institute; University of Waterloo","funders":"Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Canada Foundation for Innovation","keywords":"Density matrix; Quantum; Path integral formulation; Molecular dynamics; Work (physics); Quantum dynamics; Path (computing); Matrix (chemical analysis)","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0002688512,0.0003745531,0.0004408809,0.00006531869,0.0002726055,0.0001140932,0.0003563441,0.0001172166,0.000005182079],"category_scores_gemma":[0.00003849794,0.0003137945,0.0003029115,0.0003935955,0.000272208,0.0001285408,0.0002523746,0.0004026167,0.000002816339],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009901383,"about_ca_system_score_gemma":0.0002987935,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002292183,"about_ca_topic_score_gemma":0.0000184507,"domain_scores_codex":[0.9981288,0.0001383378,0.0005517959,0.0004176755,0.0003416498,0.0004216866],"domain_scores_gemma":[0.9987065,0.0001077488,0.0001915446,0.0005792588,0.0003043241,0.0001106637],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00004557119,0.0000887852,0.00191649,0.00003657169,0.0002273494,0.000009253269,0.000079412,0.0005831585,0.03410915,0.9578843,0.00002176227,0.004998177],"study_design_scores_gemma":[0.0006253159,0.00007284801,0.0001892636,0.00006537361,0.0001903938,0.000002886194,0.0004877959,0.6007156,0.02756532,0.3698012,0.0000131866,0.0002708487],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4846883,0.00006300537,0.5145149,0.0001265798,0.0001424162,0.0002419938,0.00006019301,0.00002958764,0.0001330411],"genre_scores_gemma":[0.996832,0.000005208001,0.002785243,0.0000562249,0.00003769132,0.00001980117,0.0001788574,0.00004451236,0.00004046643],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6001324,"threshold_uncertainty_score":0.9999314,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002296351004750631,"score_gpt":0.2285374963488462,"score_spread":0.2262411453440956,"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."}}