Enhancing efficiency and accuracy of Green’s function methods for materials properties

by Dario Rocca (Laboratoire de Physique et Chimie Théoriques, Université de Lorraine and CNRS, Nancy (France))

Wednesday Mar 25, 2020, 4:00 PM → 5:00 PM Europe/Rome

Aula Conversi (Dip. di Fisica - Edificio G. Marconi)

SEMINARIO CHIAMATE DIRETTE

First, I will introduce the GW approximation and the Bethe-Salpeter equation to model photoemission and optical absorption experiments, respectively. After discussing the development of new algorithms to significantly improve the computational efficiency of these methods, examples of applications to nanoparticles and 2D materials will be presented. In the second part I will show how similar concepts can be applied to compute ground state energies based on the random phase approximation (RPA) and other newly developed beyond-RPA methods. Finally, I will explain how machine learning techniques are instrumental to apply the RPA to materials simulations in realistic finite temperature conditions.