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Photocatalysis has been extensively developed in recent years. Along with the development of computational software and hardware technology, the idea of designing a novel material (such as photocatalytic materials) starting from computation/modelling methods is growing increasingly popular. The combination of computational methods and material design is known as material simulation. The most difficult task in material simulation is to solve the Schr€ odinger equation. Aiming to overcome this problem, a large variety of approaches have been implemented and a fundamental package has been developed, namely DFT. Based on the simulated results, the most of typical parameters in photocatalysis such as band gap, optical property, recombination of photogenerated charge carriers, as well as adsorption and its mechanism can be investigated and estimated. Moreover, other computation methods relevant to photocatalysis were also herein introduced, primarily including irradiation modelling (using RTE) in a photoreactor, mass transfer, photocatalytic reaction kinetics, and the evaluation of photocatalytic activity. Computation methods applied to photocatalysis using various fundamental and equations are reviewed with an emphasis on materials simulation using DFT.

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