Theory vs Computation

[DiogoMz]

Quantum-based materials calculations are a simulation activity because the underlying theory and mathematical models are already known and proven to work (Schrodinger’s equation). Experiments on quantum systems have already been done and support the theory. When working on new materials using quantum calculations we are using the models already available. In my opinion, we are in the teenager stage of quantum-based calculations.

Many people intuitively think of quantum-based calculations as a theoretical activity because they are not educated enough on the subject and they see the use of these complicated models as a means to develop the theory and not an application of the theory itself.

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