Why it’s simulation, not theory: The theory (Schrödinger equation) is already known and settled. Quantum materials calculations apply known equations to predict outcomes, that’s using theory, not developing it. It’s simulation: solving the equations to replicate and predict phenomena.
Why people think it’s theory: Abstract mathematics feel “theoretical.” People conflate “not in a lab” with “theoretical.” Most people havent gotten to the mature stage where simulation is obviously routine, so it still feels like discovery rather than engineering. The work looks theoretical because it’s not hands-on experimentation.