{"id":"W2079353842","doi":"10.1109/mcse.2008.2","title":"A Generic Approach to Electronic Structure Calculations in Nanoscopic Systems","year":2008,"lang":"en","type":"article","venue":"Computing in Science & Engineering","topic":"Advanced Physical and Chemical Molecular Interactions","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"","keywords":"Computer science; Computation; Nanoscopic scale; Computational science; Quantum; Distributed computing; Theoretical computer science; Electronic structure; Quantum computer; Nanotechnology; Algorithm; Physics; Materials science","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":[0.0005964194,0.0006653408,0.0008689874,0.0008885111,0.001279936,0.001083933,0.002533131,0.001219846,0.004499264],"category_scores_gemma":[0.0009448031,0.0003787103,0.001179153,0.001324033,0.0008831115,0.00104496,0.001347195,0.001669094,0.001957282],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005195792,"about_ca_system_score_gemma":0.0009893568,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000809972,"about_ca_topic_score_gemma":0.001326927,"domain_scores_codex":[0.9995809,0.00007923534,0.00001998206,0.00004766748,0.0002285952,0.00004357634],"domain_scores_gemma":[0.9997714,0.00004240874,0.00001186451,0.00008629274,0.000062758,0.00002517492],"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":[0.00005471521,0.00009501257,0.0003074553,0.0003303021,0.00006971311,0.0002202379,0.0001329959,0.1638071,0.01034124,0.7378483,0.008334327,0.07845858],"study_design_scores_gemma":[0.00005958277,0.00005218366,0.0002275449,0.00005543068,0.00002005347,0.0002319763,0.0000281484,0.5946165,0.006432805,0.3512328,0.04698373,0.00005933226],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.004598562,0.000285409,0.9834095,0.0001810876,0.00008289544,0.00009758122,0.0002520288,0.001224483,0.009868366],"genre_scores_gemma":[0.08598047,0.001069439,0.9041334,0.000403692,0.0001136669,0.0005603383,0.0005576616,0.0008384131,0.00634295],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004499264,"threshold_uncertainty_score":0.01505148,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009419172326069787,"score_gpt":0.2319036884195895,"score_spread":0.2224845160935197,"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."}}