castep website report教程.pdf

Hands on Training and Workshop-2011 on Computational Methods for Experimental Spectroscopy (Using CASTEP) Topic : Hands on Training and Workshop-2011 on Computational Methods for Experimental Spectroscopy (Using CASTEP) Date of event : th th 5 -7 January, 2011 Description of the Eureka! Event : In the pursuit of Science and Technology, RDIAS organized and pulled of with élan a three day mega event on Computational Methods for Experimental Spectroscopy, branch of Physics -providing a mathematical description of much of the dual particle-like and wave-like behavior and interactions of energy and matter. CASTEP is a state of art quantum mechanics based program designed specially for the solid – state materials science. 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 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