Regensburg 2022 – scientific programme
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O: Fachverband Oberflächenphysik
O 11: Electronic Structure Theory
O 11.6: Talk
Monday, September 5, 2022, 16:15–16:30, H6
Spectral properties and thermodynamics of correlated metals via the algorithmic inversion of dynamical potentials — •Tommaso Chiarotti1, Andrea Ferretti2, and Nicola Marzari1 — 1Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland — 2Centro S3, CNR–Istituto Nanoscienze, 41125 Modena, Italy
Dynamical potentials are needed to predict accurate spectral, transport, and in general embedding properties of materials. The non-linearity introduced by the frequency changes at a fundamental level the problem to address, moving from the diagonalization of an operator, e.g., the Kohn and Sham Hamiltonian in density-functional theory, to the Dyson inversion of a self-energy. Here, we propose a novel treatment of frequency-dependence able to solve Dyson-like equations via an exact mapping to an effective non-interacting problem, extending to the non-homogeneous case the algorithmic inversion method (Chiarotti et al., PRR, 2022). A sum-over-poles representation for the self-energy, together with the static one-particle Hamiltonian, are used to build a (larger) effective Hamiltonian having the excitation energies of the system as eigenvalues and the Dyson orbitals as projections of the eigenvectors. As a case study, we consider the paradigmatic system of SrVO3 to compute accurate spectra and energetics of the material.