Density functional theory

Set (abstract data type)

Computer science

Code (set theory)

Computational chemistry

Chemistry

Programming language

CASTEP

Zeitschrift für Kristallographie - Crystalline Materials

The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

First principles methods using CASTEP