DFT$+U(\omega)$: Frequency-dependent Hubbard $U$ correction
ORAL
Abstract
In contemporary first-principles atomistic simulation based on DFT, the augmentation of approximate exchange-correlation functionals with spatially or energetically localized corrections, such as DFT$+U$, is a successful approach for improving its applicability to strongly interacting systems. Electronic screening is a dynamical process, and since the Hubbard $U$ parameter, in particular, is a measure of the screened Coulomb interaction, its frequency-dependent generalisation for the dynamical regime is possible. We introduce a conceptually pragmatic and computationally straightforward method, named DFT$+U(\omega)$, for calculating and incorporating strong dynamical screening effects in spectroscopic calculations based on Kohn-Sham DFT. Our method is designed to be a minimal dynamical extension of DFT$+U$, one in which computing approximate dynamical Hubbard $U$ functions only requires functionality that is widely available. We demonstrate our effective plasmon fitting and self-energy approximation scheme for DFT$+U(\omega)$, which enables the resulting low-energy dynamical model to be solved at the $G_0 W_0$ level, and beyond, efficiently and effectively.
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Authors
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David D. O'Regan
Trinity College Dublin, School of Physics, CRANN and AMBER, Trinity College Dublin
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Nicola Marzari
Ecole Polytechnique Federale de Lausanne, Switzerland, Ecole Polytechnique Federale de Lausanne (EPFL), Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, THEOS-MARVEL \'{E}cole Polytechnique F\'{e}d\'{e}rale de Lausanne