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

https://doi.org/10.1103/PhysRevMaterials.7.123803

Ohad, Guy; Gant, Stephen E; Wing, Dahvyd; Haber, Jonah B; Camarasa-Gómez, María; Sagredo, Francisca; Filip, Marina R; Neaton, Jeffrey B; Kronik, Leeor (December 2023, Physical Review Materials)

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Band gaps of halide perovskites from a Wannier-localized optimally tuned screened range-separated hybrid functional

https://doi.org/10.1103/PhysRevMaterials.6.104606

Ohad, Guy; Wing, Dahvyd; Gant, Stephen E.; Cohen, Ayala V.; Haber, Jonah B.; Sagredo, Francisca; Filip, Marina R.; Neaton, Jeffrey B.; Kronik, Leeor (October 2022, Physical Review Materials)

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Optimally tuned starting point for single-shot $G W$ calculations of solids

https://doi.org/10.1103/PhysRevMaterials.6.053802

Gant, Stephen E.; Haber, Jonah B.; Filip, Marina R.; Sagredo, Francisca; Wing, Dahvyd; Ohad, Guy; Kronik, Leeor; Neaton, Jeffrey B. (May 2022, Physical Review Materials)

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Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional

https://doi.org/10.1002/adts.202000220

Wing, Dahvyd; Neaton, Jeffrey B.; Kronik, Leeor (December 2020, Advanced Theory and Simulations)
null (Ed.)
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Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional

https://doi.org/10.1073/pnas.2104556118

Wing, Dahvyd; Ohad, Guy; Haber, Jonah B.; Filip, Marina R.; Gant, Stephen E.; Neaton, Jeffrey B.; Kronik, Leeor (August 2021, Proceedings of the National Academy of Sciences)
null (Ed.)
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely within density functional theory is a long-standing challenge. Here, we present a simple and inexpensive method that achieves this by means of nonempirical optimal tuning of the parameters of a screened range-separated hybrid functional. The tuning involves the enforcement of an ansatz that generalizes the ionization potential theorem to the removal of an electron from an occupied state described by a localized Wannier function in a modestly sized supercell calculation. The method is benchmarked against experiment for a set of systems ranging from narrow band-gap semiconductors to large band-gap insulators, spanning a range of fundamental band gaps from 0.2 to 14.2 electronvolts (eV), and is found to yield quantitative accuracy across the board, with a mean absolute error of ∼0.1 eV and a maximal error of ∼0.2 eV.
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