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

Abstract

Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Although powerful in principle, these formulations need to deal with dynamical (frequency-dependent) quantities, increasing the algorithmic and numerical complexity and limiting applications. We first show that, when representing all frequency-dependent propagators as sums over poles—a truncated Lehmann representation—, the typical operations of dynamical formulations become closed (i.e., all quantities are expressed as sums over poles) and analytical. In the framework, the Dyson equation is mapped into a nonlinear eigenvalue problem that can be solved exactly; this is achieved by introducing a fictitious noninteracting system with additional degrees of freedom, which shares, upon projection, the same Green's function of the real system. In addition, we introduce an approximation to the exchange-correlation part of the Klein functional adopting a localized GW approach; this is a generalization of the static Hubbard extension of density-functional theory with a dynamical screened potential U(ω). We showcase the algorithmic efficiency of the method, and the physical accuracy of the functional, by computing the spectral, thermodynamic, and vibrational properties of SrVO3, finding results in close agreement with experiments and state-of-the-art methods, at highly reduced computational costs and with a transparent physical interpretation. Published by the American Physical Society 2024