Parameter-free hybridlike functional based on an extended Hubbard model: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi><mml:mo>+</mml:mo><mml:mi>V</mml:mi></mml:mrow></mml:math>
Nicolas Tancogne-Dejean, Angel Rubio
Abstract
In this paper, we propose an energy functional at the level of $\mathrm{DFT}+U+V$ that allows us to compute self-consistently the values of the onsite interaction, Hubbard $U$ and Hund $J$, as well as the intersite interaction $V$. This functional extends the previously proposed ACBN0 functional [L. A. Agapito et al., Phys. Rev. X 5, 011006 (2015)] including both onsite and intersite interactions. We show that this ab initio self-consistent functional yields 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 used to develop novel approximations. By extending the $\mathrm{DFT}+U$ 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.