Parameter-free hybrid functional based on an extended Hubbard model: DFT+U+V

(submitted), (2020)

Parameter-free hybrid functional based on an extended Hubbard model: DFT+U+V

Nicolas Tancogne-Dejean, Angel Rubio

In this article, we propose an energy functional at the level of DFT+U+V that allows us to compute self-consistently the values of the on-site interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional extends the previously proposed ACBN0 functional [Phys. Rev. X 5, 011006 (2015)]. We show that this ab initio and self-consistent pseudo-hybrid functional yield improved electronic properties for a wide range of materials, ranging from sp materials to strongly-correlated materials. This functional can also be seen as an alternative general and systematic way to construct parameter-free hybrid functionals, based on the extended Hubbard model and a selected set of Coulomb integrals, and might be use to propose novel approximations. By extending the DFT+U method to materials where strong local and nonlocal interactions are relevant, this work opens the door to the ab initio study the electronic ionic and optical properties of a larger class of strongly correlated materials in and out of equilibrium.

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N.T.-D. would like to acknowledge M. A. Sentef for interesting and fruitful discussions. This work was supported by the European Research Council (ERC-2015- AdG694097), the Cluster of Excellence Advanced Imaging of Matter' (AIM), Grupos Consolidados (IT1249-19) and SFB925. The Flatiron Institute is a division of the Simons Foundation.

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