Theory vs computation

[twynter94]

Quantum based material’s calculations is known as a simulation activity because a simulation is the practice of determining material properties via calculations on a computer or other means without doing physical experimentation. When one does material property calculations, they are predicting or ‘simulating’ the property, that is they are predicting the results that the physical experiment would’ve yielded had it been done.

On the other hand, a theoretical activity is the practice of developing the laws and mathematical machinery necessary to accurately model and reproduce the facts and observations made from a given phenomena. Therefore, before one can do material properties simulation, the theoretical activities have to be already done to establish how the calculations are to be done.

Many persons intuitively have the opposite opinion because the line is drawn between experiment and theoretical work. That is, if you aren’t doing physical experimentation then you’re doing theoretical work.

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