{"id":"W7071306074","doi":"","title":"Real space DFT by locally optimal block preconditioned conjugate gradient method","year":2012,"lang":"en","type":"dissertation","venue":"eScholarship@McGill (McGill)","topic":"Advanced Physical and Chemical Molecular Interactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Conjugate gradient method; Block (permutation group theory); Space (punctuation); Gradient method","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":[0.0002843566,0.000349729,0.0004744995,0.000304319,0.0002076183,0.0005485987,0.0005345456,0.0006111169,0.02155752],"category_scores_gemma":[0.0008050918,0.0001718733,0.0002982938,0.0003606994,0.0003888903,0.0005062855,0.0006805343,0.0009161863,0.0089303],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002740444,"about_ca_system_score_gemma":0.0006441977,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002561568,"about_ca_topic_score_gemma":0.003848968,"domain_scores_codex":[0.9997888,0.00007021496,0.000007147657,0.00002444393,0.00009265688,0.00001677747],"domain_scores_gemma":[0.9997413,0.00009307953,0.00001719137,0.00006613646,0.00006558307,0.00001684925],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002441815,0.000104491,0.0003873786,0.000277238,0.00005394567,0.0002430584,0.0001764948,0.3857998,0.0336719,0.2324199,0.04235904,0.3042625],"study_design_scores_gemma":[0.00002476351,0.00003194942,0.000132381,0.00001345718,0.000003914653,0.00005439622,0.00001220289,0.963921,0.00530064,0.01257282,0.01792148,0.0000110359],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.005281016,0.0002404859,0.976895,0.0002630382,0.0001330602,0.00004998401,0.0003060645,0.001250061,0.01558132],"genre_scores_gemma":[0.1741908,0.0003873298,0.771899,0.0002143599,0.0001222835,0.0001884614,0.0007451235,0.0009312996,0.05132134],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.02155752,"threshold_uncertainty_score":0.07211703,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008972456114914063,"score_gpt":0.2625712267745738,"score_spread":0.2535987706596597,"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."}}