Theory versus simulation

[Robbe Daelman]

Quantum-based materials calculations are a simulation activity because they implement known physical laws on a computer to model specific systems. They don’t propose new principles but rather apply existing theory numerically to approximate real material behavior.

Many people intuitively see them as theoretical because the input equations come from fundamental quantum mechanics, and the work feels more like theoretical rather than experimental physics. The heavy use of mathematics is another factor that plays into this theoretical physics feeling.

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