Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals

Ohad, Guy; Gant, Stephen E; Wing, Dahvyd; Haber, Jonah B; Camarasa-Gómez, María; Sagredo, Francisca; Filip, Marina R; Neaton, Jeffrey B; Kronik, Leeor

doi:10.1103/PhysRevMaterials.7.123803

We present a novel technique to incorporate precision calculations from quantum chromodynamics into fully differential particle-level Monte Carlo simulations. By minimizing an information-theoretic quantity subject to constraints, our reweighted Monte Carlo incorporates systematic uncertainties absent in individual Monte Carlo predictions, achieving consistency with the theory input in precision and its estimated systematic uncertainties. Our method can be applied to arbitrary observables known from precision calculations, including multiple observables simultaneously. It generates strictly positive weights, thus offering a clear path to statistically powerful and theoretically precise computations for current and future collider experiments. As a proof of concept, we apply our technique to event-shape observables at electron-positron colliders, leveraging existing precision calculations of thrust. Our analysis highlights the importance of logarithmic moments of event shapes, which have not been previously studied in the collider physics literature.

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