{"id":"W4413227743","doi":"10.26434/chemrxiv-2025-f7nwt","title":"Beyond TD-DFT: Assessing the Bethe-Salpeter Equation within the GW Approximation for Absorption Properties","year":2025,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Nonlinear Optical Materials Studies","field":"Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"","keywords":"Bethe–Salpeter equation; Density functional theory; Absorption (acoustics); Photon; Statistical physics; Dominance (genetics); Two-photon absorption; Computational physics; Computer science; Biological system; Physics; Chemistry; Computational chemistry; Quantum mechanics; Optics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007234139,0.0002846801,0.0002829317,0.00004884132,0.0002254562,0.0003539455,0.0003150162,0.0002149302,0.000008335518],"category_scores_gemma":[0.0003181148,0.0001623134,0.0001131615,0.00008474232,0.0001148181,0.0001237884,0.0002487749,0.0003655859,0.00001433428],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001156688,"about_ca_system_score_gemma":0.00004672896,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007555216,"about_ca_topic_score_gemma":0.000005729286,"domain_scores_codex":[0.9988406,0.00005631532,0.0004250298,0.0002678444,0.0001957758,0.000214413],"domain_scores_gemma":[0.9990263,0.0002257227,0.0001318563,0.0004545535,0.0001419918,0.00001958717],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001607126,0.000234571,0.0002215936,0.02040231,0.001923188,0.00000171678,0.02040108,0.3528832,0.5401671,0.03785586,0.004133521,0.02161511],"study_design_scores_gemma":[0.0003413445,0.00002032721,0.0006291879,0.0008926979,0.0003271881,0.000001359531,0.0005900787,0.6429324,0.3145936,0.03825798,0.0008511046,0.0005627119],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8216481,0.001939009,0.1533839,0.004296577,0.005712782,0.004037424,0.00004276362,0.0009410545,0.007998368],"genre_scores_gemma":[0.9873192,0.00006318936,0.009986682,0.0001185736,0.0008456641,0.001151434,0.0001025806,0.00005718783,0.0003554299],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2900492,"threshold_uncertainty_score":0.6618947,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04908185565793771,"score_gpt":0.2752707722905067,"score_spread":0.226188916632569,"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."}}