Computational science is the third generation of science, which performs scientific research using computing capability. Compuational science can be applied to physics, chemistry, biology and many other science discipliners.

Computational Material ScienceEdit

There are a number of computational tools for material science. Quantum mechanics (QM), molecular dynamics (MD) and continuum methods (CM) are essential methods for computational material science.

For quantum mechanics, high accuracy modeling and high throghput simulation methods are basically important. Generally the GGA-DFT method is used for QM simulations.

In order to improve accuracy, advanced methods including hybrid DFT, GW, quantum montecarlo methods can be used for calculation of quantum mechanics. When we consider advanced methods, the computational complexity must be considered together with the level of computation accuracy.

Because of the high computational complexity in the calculation of DFT especially for structure prediction, further simplified calculation methods must be considered for high throughput computation. New methods for high speed structure prediction include data mining based algorithm based on large database of experimental results.

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