NQCRecipes

NQCRecipes is an additional resource that provides a series of complex tutorials and workflows for NQCDynamics. Currently implemented workflows include:

• Improving MD simulation throughput by GPU batch evaluation
• Simulating laser-driven desorption with Molecular Dynamics with Electronic Friction (MDEF) and the Two-Temperature Model (TTM)

All tutorials and workflows are presented in a Jupyter notebook format, including discussion around the models and methods presented.

More will be added to NQCRecipes as more and more complex and interesting workflows are developed, and we are open to suggestions.