CASTEP (abbreviation for Cambridge Serial Total Energy Package) is a computer program for performing density functional theory (DFT) calculations on the electronic structure and properties of materials. It is a powerful tool for predicting the properties of a wide range of materials, including crystals, surfaces, and molecules, using first-principles calculations based on the fundamental laws of quantum mechanics. CASTEP is widely used in the fields of physics, chemistry, and materials science, and it is particularly useful for predicting the electronic and optical properties of materials, as well as for studying the structure and stability of different phases of matter. It is available for a variety of platforms, including Windows, Linux, and macOS, and it can be downloaded from the CASTEP website. In addition to performing calculations on the electronic structure of materials, CASTEP can also be used to predict the vibrational and thermal properties of materials, and to study the dynamics of processes such as phase transitions and chemical reactions.

Operating system: Linux, MacOS, Windows

License: Academic (worldwide) / Commercial