The theory of the underlying interactions is known (the Schrödinger equations). These equations almost never can be solved analytically, so here, the computers come in handy.
I suggest that a lot of people think that quantum-based material’s calculations are a theoretical activity because of the word “quantum”. In the lectures on quantum physics we focus a lot on the simple problems which can be solved analytically or approximately with the help of the approximations techniques, whereas, in the reality, the problems can be far more complex.