Energies and spectra of solids from dynamical Hubbard functionals and the algorithmic-inversion method

Energy functionals of the Green's function can provide simultaneously spectral and thermodynamic properties of systems of interacting electrons. We recently introduced [1] an approximation to the exchange-correlation part of the Klein functional that generalizes the DFT+U Hubbard energy functional to host a dynamical screened potential U(ω). Furthermore, we solve the resulting Dyson equation using the algorithmic-inversion method to access both spectral and thermodynamic quantities [1]. In this work, we present the self-consistent implementation of the framework and apply it to study the spectral, thermodynamic, and vibrational properties of SrVO₃.