{"id":"W2009168234","doi":"10.1039/c0cp02871a","title":"Ground-state properties of LiH by reptation quantum Monte Carlo methods","year":2011,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Quantum, superfluid, helium dynamics","field":"Physics and Astronomy","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brock University","funders":"Natural Sciences and Engineering Research Council of Canada; Compute Canada","keywords":"Quantum Monte Carlo; Statistical physics; Reptation; Monte Carlo method; Polarizability; Tensor (intrinsic definition); Basis set; Ground state; Full configuration interaction; Physics; Field (mathematics); Basis (linear algebra); Computational chemistry; Quantum mechanics; Chemistry; Configuration interaction; Mathematics; Density functional theory; Molecule; Nuclear magnetic resonance; Statistics","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":[0.0001271438,0.0004886229,0.0006796097,0.00001189314,0.00007321092,0.00002588033,0.0005035227,0.00009528909,0.00006196795],"category_scores_gemma":[0.00003230262,0.0004630768,0.0004101411,0.0002995716,0.0004436075,0.0003322276,0.000201099,0.0005309719,0.00002628416],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000737817,"about_ca_system_score_gemma":0.00008303241,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005352658,"about_ca_topic_score_gemma":1.366232e-7,"domain_scores_codex":[0.9977768,0.00006894902,0.0005681989,0.0006475419,0.0003908697,0.0005476279],"domain_scores_gemma":[0.9984686,0.00009819592,0.0002949795,0.0006656777,0.0002454989,0.0002270447],"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":[0.00007597579,0.001021609,0.0002156518,0.0002086793,0.0001477998,6.514346e-7,0.001490885,0.00003263411,0.9907437,0.002136117,0.0002521917,0.00367412],"study_design_scores_gemma":[0.0004152079,0.00003072219,0.00002342185,0.00005987892,0.00009723761,6.126472e-7,0.0001836318,0.04842023,0.927765,0.02244846,0.00006732417,0.0004882705],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9869277,0.00008212036,0.01022662,0.00002377506,0.00005907141,0.0001917242,0.0002264561,0.0001047887,0.002157747],"genre_scores_gemma":[0.9973133,0.000003343865,0.0016273,0.00002149406,0.0004610116,0.00007192635,0.0001017888,0.00008770682,0.0003121368],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06297868,"threshold_uncertainty_score":0.9997821,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0267280620239538,"score_gpt":0.2639292566496221,"score_spread":0.2372011946256683,"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."}}