Theory of Electronic Structure and Molecular Dynamics (IMPRS UFAST core course)

IMPRS UFAST core course

  • Start: Apr 26, 2021 13:30
  • End: May 3, 2021 15:00
  • Speaker: Mariana Rossi
  • Location: online
Theory of Electronic Structure and Molecular Dynamics (IMPRS UFAST core course)


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. We will address the formulation of these methodologies in both cluster and periodic systems. Keeping with the Born-Oppenheimer approximation, we will then introduce concepts of statistical sampling and introduce ab initio molecular dynamics as one of the methods to sample nuclear conformations within first-principles potential energy surfaces. Finally, we will show how quantum nuclei can be treated within (ab initio) path integral molecular dynamics. The course will end with a short outlook on how to go beyond these approximations.

online course:

26. Apr 13:30-15:00
Considerations about the Born-Oppenheimer approximation and emergence of electronic structure theories

27. Apr 13:30-15:00
Electronic Structure: Wave-function based

28. Apr 13:30-15:00
Electronic Structure: Density functional based

29. Apr 13:30-15:00
Electronic Structure: Cluster and periodic systems

30. Apr 13:30-15:00
Recap/questions about ES; Basics of sampling

3. May 13:30-15:00
Ab initio molecular dynamics

4. May 13:30-15:00
Basics of path integral molecular dynamics

5. May 13:30-15:00
Path integral molecular dynamics and beyond

Poster (pdf)
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