I originally asked this on Physics.SE but was suggested to ask here instead.
I'm a high school student interested in material simulation. I want to do a project involving density functional theory to simulate the molecular structure of a many-atom monomer (I am thinking about an aramid like Kevlar). I want to be able to simulate certain properties of many molecules like this. I have an abstract proposal with more specific details, but am not sure how to move forward from a software/simulation standpoint.
I would appreciate any training material or links on python for density functional theory, as well as learning more about the tool and practicality of my idea in general.
Of course, I am not an expert and don’t know how feasible this actually is, so I am willing to make some adjustments to my idea.
I am also looking for ways to find more granular guidance with the above.