CASTEP: Difference between revisions
Jump to navigation
Jump to search
mNo edit summary |
Carl McBride (talk | contribs) No edit summary |
||
| Line 2: | Line 2: | ||
[[Category: Materials modeling and Computer simulation codes]] | [[Category: Materials modeling and Computer simulation codes]] | ||
[[Category: Density functional theory]] | [[Category: Density-functional theory]] | ||
Revision as of 12:53, 29 March 2007
CASTEP is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules. CASTEP can give information about total energies, forces and stresses on an atomic system, as well as calculating optimum geometries, band structures, optical spectra, phonon spectra and much more. It can also perform molecular dynamics simulations.