Quantum-based materials calculations are fundamentally simulations because they begin with theoretical foundations. However, unlike purely theoretical work that focuses on deriving fundamental principles, these calculations aim to model actual materials and predict their properties through intensive computational efforts.

While quantum calculations may seem theoretical to many, as they rely on fundamental physics concepts like the Schrödinger equation, this perception arises from the tendency to equate theory with the derivation of laws. Simulations, on the other hand, are often viewed as practical or applied tasks, lacking the abstract sophistication associated with theoretical derivations.