The CASTEP code for first principles electronic structure calculations will be described. A brief, nontechnical 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.
Bibliographical noteReproduced with permission from the publisher.
- CASTEP Computer program
- density functional theory
- ab initio study
- plane-wave method
- computational crystallography
- INITIO MOLECULAR-DYNAMICS
- TOTAL-ENERGY CALCULATIONS