Stephen Gant

Stephen Gant

I am a PhD candidate at UC Berkeley, and I work in the field of theoretical condensed matter physics with a focus on the development of new algorithms for calculating excited state properties of materials.

Optical Absorption Spectra of Metal Oxides from Time-Dependent Density Functional Theory and Many-Body Perturbation Theory Based on Optimally-Tuned Hybrid Functionals

Published in Phys. Rev. Mater., 2023

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Abstract

Using both time-dependent density functional theory (TDDFT) and the ``single- shot’’ GW plus Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, Al2O3, CaO, TiO2, Cu2O, ZnO, BaSnO3, and BiVO4), based on the nonempirical Wannier-localization-based, optimally tuned, screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and GW-BSE results and experiment, with a mean absolute error smaller than 0.4 eV, including for Cu2O and ZnO that are traditionally considered to be challenging for both methods.