Quantum-based material’s calculations are a simulation activity, not a theoretical activity.
In quantum physics, the universally used ‘theory’ is the Schrödinger equation. Materials calculations do not develop or modify this equation, and they don’t test its validity in different systems. Instead, they assume that it is true and use it to gain more information about the system in question. Hence, they are a simulation activity.
This answer is unintuitive because theory is often contrasted with experiments, and these calculations are clearly not an experimental activity. Hence, most would assume they are a theoretical activity.