SIESTA

E645127

ab initio simulation package density functional theory code

SIESTA is a computational physics and chemistry software package that performs efficient electronic structure calculations within density functional theory using localized basis sets.

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Statements (46)

Predicate	Object
instanceOf	ab initio simulation package ⓘ density functional theory code ⓘ
designedFor	efficient large-scale simulations ⓘ
hasFeature	band structure analysis tools ⓘ density of states analysis tools ⓘ geometry optimization algorithms ⓘ localized atomic orbital basis ⓘ molecular dynamics engine ⓘ pseudopotential formalism ⓘ real-space grid integration ⓘ
hasInterfaceType	command-line interface ⓘ
optimizedFor	linear-scaling calculations ⓘ
supportsBoundaryConditions	non-periodic boundary conditions ⓘ periodic boundary conditions ⓘ
supportsCalculationType	band structure calculations ⓘ density of states calculations ⓘ geometry optimization ⓘ ground-state electronic structure calculations ⓘ molecular dynamics ⓘ
supportsExchangeCorrelation	generalized gradient approximation ⓘ local density approximation ⓘ
supportsParallelization	MPI NERFINISHED ⓘ shared-memory parallelization ⓘ
supportsProperty	atomic forces ⓘ band structure ⓘ charge density ⓘ density of states ⓘ spin density ⓘ stress tensor ⓘ total energy ⓘ
supportsSystemType	bulk solids ⓘ molecules ⓘ nanostructures ⓘ surfaces ⓘ
usedInField	computational chemistry ⓘ condensed matter physics ⓘ materials science ⓘ nanotechnology research ⓘ
usesBasisSetType	localized basis sets ⓘ numerical atomic orbitals ⓘ
usesMethod	Kohn–Sham density functional theory NERFINISHED ⓘ density functional theory ⓘ self-consistent field method ⓘ
usesRepresentation	pseudopotentials ⓘ real-space grid ⓘ
writtenInLanguage	Fortran NERFINISHED ⓘ

Referenced by (1)

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

density functional theory → implementedIn → SIESTA ⓘ