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First-principles materials science

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In this group, first-principles computational techniques are employed to calculate the structural, mechanical, electronic, magnetic and optical properties of materials. These computational techniques provide researchers with a virtual laboratory to investigate advanced material in different conditions without any need to realistic samples. Therefore, these techniques are going to replace the costly R & D activities of modern technologies for exploring novel materials with higher efficiencies and qualities. These simulations provide researchers with this golden opportunity to investigate various ideas about advanced materials in the absence of expensive laboratory costs, and then after achieving the desired conditions, proceed to the actual production of the material. In recent years, we have also started using artificial intelligence techniques to improve the speed and accuracy of our simulations.

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