{"id":"W4384080079","doi":"10.1007/978-981-99-3549-9_5","title":"Basics of Density Functional Theory, Molecular Dynamics, and Monte Carlo Simulation Techniques in Materials Science","year":2023,"lang":"en","type":"book-chapter","venue":"Materials horizons","topic":"Boron and Carbon Nanomaterials Research","field":"Materials Science","cited_by":37,"is_retracted":false,"has_abstract":false,"ca_institutions":"Queen's University","funders":"","keywords":"Microscale chemistry; Nanoscopic scale; Molecular dynamics; Nanotechnology; Science and engineering; Computational simulation; Computer science; Monte Carlo method; Multiscale modeling; Mesoscale meteorology; Computational science; Statistical physics; Systems engineering; Materials science; Engineering; Physics; Engineering ethics; Chemistry; Mathematics; 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":[0.0009397554,0.0009789952,0.00141356,0.0009885734,0.000754149,0.001612435,0.002394187,0.001949917,0.008599138],"category_scores_gemma":[0.002010643,0.0007602467,0.0008061369,0.001650762,0.001809892,0.002177367,0.0008105522,0.003897001,0.003432883],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009648514,"about_ca_system_score_gemma":0.001358498,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002787038,"about_ca_topic_score_gemma":0.00353466,"domain_scores_codex":[0.9994007,0.0001730479,0.00002685713,0.00004595977,0.0003196276,0.00003376547],"domain_scores_gemma":[0.9991981,0.0006082894,0.0000166963,0.00006549077,0.00009049877,0.00002085955],"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":[0.00001427556,0.00008496689,0.00008464532,0.0004460144,0.00003577129,0.0000617422,0.00009723013,0.0402746,0.0009622984,0.852318,0.03384391,0.07177666],"study_design_scores_gemma":[0.000009315869,0.00001648707,0.0001465477,0.0001465489,0.000009756505,0.00009673543,0.00002109054,0.1845869,0.001033192,0.7368606,0.07703988,0.00003287668],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"review","genre_scores_codex":[0.002682403,0.0649083,0.8177251,0.004411072,0.002489158,0.0001350485,0.0006671792,0.001390665,0.1055912],"genre_scores_gemma":[0.06639329,0.0658306,0.7811046,0.002037897,0.002032327,0.0009123362,0.0009532653,0.001484181,0.07925151],"genre_candidate":"review","genre_consensus":null,"teacher_disagreement_score":0.008599138,"threshold_uncertainty_score":0.02876699,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01931013643600707,"score_gpt":0.2667496184543023,"score_spread":0.2474394820182952,"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."}}