Theory of Electronic Structure and Molecular Dynamics (in the era of Machine Learning) (IMPRS UFAST core course)

Abstract:

The course will start by recapping the foundations and implications of the Born-Oppenheimer approximation and how it leads to the emergence of electronic structure theories. It will then cover the basics of wave-function based electronic structure methods, as well as electronic density based methods. Keeping with the Born-Oppenheimer approximation, we will then introduce concepts of statistical sampling and introduce different flavours of ab initio molecular dynamics as one of the methods to sample nuclear conformations within first-principles potential energy surfaces — and how novel machine learning techniques are transforming this field of computational research.

27th Feb. - 3rd March
10:00 h - 12:00 h and
13:00 h - 16:00 h

Poster (pdf)