Hello everyone!

I'm about to start a research grant on energy storage materials. The first task is to replicate the results of a paper where they used DFT and MD calculations (with VASP) to simulate the interaction of a gas adsorbing onto a Li slab. (Stephan L. Koch, Journal of Power Sources, 2015, DOI: 10.1016/j.jpowsour.2015.07.027, Pages 150-161)

I have little experience with DFT calculations (although with Gaussian), but none with MD and VASP. Additionally, my university doesn't have a license for VASP.

Could you suggest valid alternatives to VASP and provide some teaching materials on how to use the software for these types of calculations?

Thank you very much!