CASTEP

E645124

density functional theory code electronic structure code first-principles simulation software plane-wave pseudopotential code

CASTEP is a first-principles plane-wave pseudopotential code widely used for simulating the electronic, structural, and dynamical properties of materials within density functional theory.

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Statements (51)

Predicate	Object
instanceOf	density functional theory code ⓘ electronic structure code ⓘ first-principles simulation software ⓘ plane-wave pseudopotential code ⓘ
appliesTo	crystalline solids ⓘ interfaces ⓘ molecules in periodic boundary conditions ⓘ surfaces ⓘ
computes	atomic forces ⓘ band structures ⓘ density of states ⓘ dielectric properties ⓘ elastic constants ⓘ electronic structure of materials ⓘ finite-temperature properties via phonons ⓘ geometry optimizations ⓘ optical properties ⓘ phonon spectra ⓘ response to external fields ⓘ stresses ⓘ total energies ⓘ vibrational properties ⓘ
designedFor	high-performance computing ⓘ
domain	computational materials science ⓘ condensed matter physics ⓘ
implements	Brillouin zone sampling ⓘ k-point meshes ⓘ periodic boundary conditions ⓘ
supports	DFPT phonon calculations ⓘ PAW method ⓘ constrained optimization ⓘ geometry optimization ⓘ insulating systems ⓘ lattice dynamics ⓘ linear-response calculations ⓘ metallic systems ⓘ molecular dynamics ⓘ norm-conserving pseudopotentials ⓘ parallel computing ⓘ semiconducting systems ⓘ spin-polarized calculations ⓘ transition-state searches ⓘ ultrasoft pseudopotentials ⓘ
usedFor	simulating dynamical properties of materials ⓘ simulating electronic properties of materials ⓘ simulating structural properties of materials ⓘ
usesBasisSet	plane waves ⓘ
usesMethod	Kohn–Sham density functional theory NERFINISHED ⓘ density functional theory ⓘ pseudopotentials ⓘ
writtenIn	Fortran NERFINISHED ⓘ

Referenced by (1)

Full triples — surface form annotated when it differs from this entity's canonical label.

density functional theory → implementedIn → CASTEP ⓘ