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CASTEP is an ab initio quantum mechanical program employing density functional theory (DFT) to simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes such as ceramics, semiconductors, and metals. First principle calculations allow researchers to investigate the nature and origin of the electronic, optical, and structural properties of a system without the need for any experimental input.

CASTEP is thus well suited to research problems in solid state physics, materials science, chemistry, and chemical engineering where empirical models are lacking and experimental data may be sparse. In these areas, researchers can employ computer simulations to perform virtual experiments, leading to tremendous savings in costly experiments and shorter developmental cycles.