CASTEP

swMATH18310WikidataQ5008880 ScholiaQ5008880MaRDI QIDQ30153FDOQ30153

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Official website: http://www.castep.org/

Cited In (50)

• libMBD
• \textsc{XtalOpt} version r10: an open-source evolutionary algorithm for crystal structure prediction
• A sublinear-scaling approach to density-functional-theory analysis of crystal defects
• Higher-order adaptive finite-element methods for orbital-free density functional theory
• User-centered design practice for grid-enabled simulation in e-science
• Constant pressure Langevin dynamics: theory and application
• Treecode-accelerated Green iteration for Kohn-Sham density functional theory
• Structure stability and configuration evolution of AL\(_{n}\) (\(n =3, 4, 6, 13, 19\)) clusters
• Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
• \texttt{OptaDOS}: a tool for obtaining density of states, core-level and optical spectra from electronic structure codes
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• PROFESS
• MayaVi
• ABINIT
• SIESTA
• GAUSSIAN
• Quantum Espresso
• OCTOPUS
• CIF2Cell
• Lightspeed
• XCrySDen
• TraceMIN
• Avogadro
• OptaDOS
• XtalOpt
• PARSEC
• ClusterES
• RESCU
• ADF
• pymatgen
• CheFSI
• SPARC
• RandSpg
• CRYSTAL
• FHI-aims
• Cucheb
• libssh
• PWscf
• DFT-FE
• python-ternary
• PyProcar
• FermiSurfer
• IFermi
• Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
• A spectral scheme for Kohn-Sham density functional theory of clusters
• A mesh-free convex approximation scheme for Kohn-sham density functional theory
• DFTK
• Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
• A plate model for multilayer graphene sheets and its finite element implementation via corotational formulation
• The eigenvalues slicing library (EVSL): algorithms, implementation, and software

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