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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 Marzari11Theory 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.

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