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)

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)

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