CASTEP

CASTEP is a premier density functional theory (DFT) quantum mechanical code to simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes including 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 with high accuracy without the need for any experimental input other than the atomic number of mass of the constituent atoms. CASTEP offers simulation capabilities not found elsewhere, such as accurate prediction of phonon spectra, dielectric constants, and optical properties.

CASTEP is well suited for research problems in:

• solid state physics
• materials science
• chemistry
• chemical engineering