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[http://www.tcm.phy.cam.ac.uk/castep/ 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. | [http://www.tcm.phy.cam.ac.uk/castep/ 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. | ||
==CASTEP Workshop== | ==CASTEP Workshop== | ||
[http://www.castep.org CASTEP Workshop] 17th - 21st September 2007, University of York, UK. | [http://www.castep.org CASTEP Workshop] 17th - 21st September 2007, University of York, UK. | ||
[[Category: Materials | [[Category: Materials modelling and computer simulation codes]] | ||
[[Category: Density-functional theory]] | [[Category: Density-functional theory]] | ||
Latest revision as of 19:53, 30 October 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.
CASTEP Workshop[edit]
CASTEP Workshop 17th - 21st September 2007, University of York, UK.