{"id":"W2518631694","doi":"10.1016/j.ssc.2016.08.010","title":"On the limitation of density functional theory (DFT) for the treatment of the anharmonicity in FCC metals","year":2016,"lang":"en","type":"article","venue":"Solid State Communications","topic":"Thermal properties of materials","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"Polytechnique Montréal; Université de Montréal","funders":"","keywords":"Anharmonicity; Density functional theory; Condensed matter physics; Materials science; Physics; Chemistry; Computational chemistry","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":[0.002441677,0.0004727104,0.0009992331,0.0004944595,0.001181956,0.001229965,0.001796035,0.001531781,0.003057782],"category_scores_gemma":[0.006232106,0.0003382934,0.0004673675,0.000594625,0.001316063,0.001921066,0.001106873,0.00359501,0.0005885838],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008651987,"about_ca_system_score_gemma":0.001329495,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01040649,"about_ca_topic_score_gemma":0.008701322,"domain_scores_codex":[0.9990294,0.0004112266,0.00004670208,0.00006017415,0.0003752308,0.00007732285],"domain_scores_gemma":[0.9961231,0.002832941,0.00006734143,0.0004463479,0.0004464345,0.00008379536],"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":[0.0001775072,0.0001409371,0.0009446729,0.001200072,0.00007922249,0.0003167774,0.000347353,0.1907034,0.00687856,0.6715068,0.01421796,0.1134866],"study_design_scores_gemma":[0.00003306584,0.00004052174,0.0004160294,0.0002373256,0.0000197114,0.00005673628,0.00008075904,0.8433142,0.003363991,0.1470088,0.005393947,0.00003481465],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2905064,0.03725806,0.5063918,0.03789665,0.00391817,0.0002877673,0.001254106,0.001302448,0.1211846],"genre_scores_gemma":[0.9148361,0.01278607,0.06103361,0.002585631,0.001160102,0.0002660757,0.0003175015,0.0003669517,0.006647888],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01040649,"threshold_uncertainty_score":0.02069187,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1094764862401138,"score_gpt":0.3008352948154611,"score_spread":0.1913588085753474,"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."}}