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Spectral properties of the interacting homogeneous electron gas from algorithmic inversion

ORAL

Abstract

Despite its simplicity, the interacting homogeneous electron gas is a paradigmatic test case in the study of the electronic structure of condensed matter. Beside being a model for valence electrons in simple metals, it also provides the fundamental ingredients for
density-functional approximations. Here, we study it with many-body perturbation theory at different GW levels (one shot, partially self-consistent, and fully self-consistent). In order to do so, we introduce a novel numerical implementation of many-body perturbation theory that targets the full-frequency dependence of the Green's function and self-energy. We present results for a broad range of densities, with a special focus on the total energy, the density of states, and the spectral potential.

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Presenters

  • Tommaso Chiarotti

    Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

Authors

  • Tommaso Chiarotti

    Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  • Nicola Marzari

    Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,, Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, THEOS, EPFL, École Polytechnique Fédérale de Lausanne (EPFL), Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland, Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Materials Engineering, EPFL, Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  • Andrea Ferretti

    Centro S3, CNR–Istituto Nanoscienze, CNR nano Modena, Italy, S3 Modena, CNR-NANO, Istituto Nanoscienze, Consiglio Nazionale delle Ricerche, CNR-Istituto Nanoscienze, Consiglio Nazionale delle Ricerche (CNR)