CASTEP is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles. CASTEP permits geometry optimisation and finite temperature molecular dynamics with implicit symmetry and geometry constraints, as well as calculation of a wide variety of derived properties of the electronic configuration. Although CASTEP was originally a serial, Fortran 77-based program, it was completely redesigned and rewritten from 1999 to 2001 using Fortran 95 and MPI for use on parallel computers by researchers at the Universities of York, Durham, St. Andrews, Cambridge and Rutherford Labs.
CASTEP is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic...
on code written by Mike Payne (then at MIT), which was also the basis of CASTEP. It was then brought to the University of Vienna, Austria, in July 1989...
including zeolites, carbon nanotubes, silica gel, and activated carbon CASTEP: to predict electronic, optical, and structural properties ONETEP: to perform...
J. (2002). "First-principles simulation: ideas, illustrations and the CASTEP code". Journal of Physics: Condensed Matter. 14 (11): 2717. Bibcode:2002JPCM...
075116. Bibcode:2010PhRvB..82g5116D. doi:10.1103/PhysRevB.82.075116. ABINIT CASTEP (to calculate NMR properties) CP2K (in form of their Gaussian and Augmented...
May 2019. "Lecture 14: Forces and Stresses" (PDF). The Nuts and Bolts of First-Principles Simulation. CASTEP Developers’ Group. Retrieved 5 May 2019....
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