CASTEP

a fully featured, and rapidly developing, plane wave pseudopotential code

Stewark Clark

Phil Hasnip

Chris Pickard

Matt Probert

Keith Refson

Matt Segall

Developed by:

Marketed by:

Note: UK academics can obtain the code from the UKCP consortium

Experimental observables:

EELS, optical spectra, magnetic resonance

Pseudopotentials:

(GI)PAW, ultrasoft pseudopotentials, on-the-fly generation (OTFG)

Electronic structure theory:

k.p perturbation theory, Brillouin zone integration

Algorithmic development:

ultrasoft pseudopotentials, population analysis