Written in 2003 with OpenMP and MPI, and (simulation) (UK) / Website CASTEP (originally from CAmbridge Serial Total Energy Package) is a shared-source academic and commercial package which uses with a to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles.I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study.
First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. First-principles simulation: ideas, illustrations and the CASTEP code.
