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CSD Colloquium
# A mathematical and numerical analysis perspective on electronic structure calculation methods

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Europe/Zurich

PSI Auditorium (WHGA/001)
### PSI Auditorium

#### WHGA/001

Description

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).

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PSI Center for Scientific Computing, Theory and Data (CSD)

Matthias Krack