A mathematical and numerical analysis perspective on electronic structure calculation methods

by Prof. Eric Cancès (École des Ponts ParisTech and Inria Paris)

Monday 14 Oct 2024, 11:00 → 12:00 Europe/Zurich

PSI Auditorium (WHGA/001)

The first part of the talk will address the construction of error estimators for Density-Functional Theory. I will focus on plane-wave (Fourier spectral) discretization methods commonly used in condensed-matter physics and materials science. In the second part of the talk, I will discuss the mathematical structure of quantum embedding methods, allowing to deal with large systems of strongly-correlated electrons. I will review the general principles underlying this type of methods and present some recent results on the most popular two approaches, namely DMFT (Dynamical Mean-Field Theory) and DMET (Density-Matrix Embedding Theory).