Master's course by Andrey Yachmenev

https://www.controlled-molecule-imaging.org/

Department of Physics, Universität Hamburg

Main topics


Forward-mode automatic differentiation

Reverse-mode automatic differentiation

Active learning of potential energy surface

Fitting of potential energy surface

Vibrational solutions for molecules

Variational solutions with neural network

Rotational solutions for molecules

External field effects

Dynamics in external fields

Physics notes


Types of motion in molecules

Born-Oppenheimer approximation

Variational method

Molecular rotations