Theory of Electronic Structure and Molecular Dynamics (in the era of Machine Learning) (IMPRS UFAST core course)
IMPRS UFAST core course
- Start: Feb 27, 2023 10:00 AM (Local Time Germany)
- End: Mar 3, 2023 04:00 PM
- Speaker: Mariana Rossi
- Location: CFEL (Bldg. 99)
- Room: Seminar Room O1.060
- Host: IMPRS UFAST
![Theory of Electronic Structure and Molecular Dynamics (in the era of Machine Learning) (IMPRS UFAST core course) Theory of Electronic Structure and Molecular Dynamics (in the era of Machine Learning) (IMPRS UFAST core course)](/event_images/32403-1665136931.jpeg)
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 March10:00 h - 12:00 h and
13:00 h - 16:00 h