swMATH ID: 18310
Software Authors: M.D.Segall, P.J.D.Lindan, M.J.Probert, C.J.Pickard, P.J.Hasnip, S.J.Clark, M.C.Payne
Description: First-principles simulation: ideas, illustrations and the CASTEP code. First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. 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. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code.
Homepage: http://www.castep.org/
Related Software: ABINIT; Quantum Espresso; ONETEP; CheFSI; SIESTA; GAUSSIAN; OCTOPUS; PETSc; ClusterES; PARSEC; CONQUEST; DFT-FE; ELPA; NWChem; Spglib; VASP; ScaLAPACK; pymatgen; Matplotlib; Python
Cited in: 18 Documents

Citations by Year