SIESTA

swMATH5949MaRDI QIDQ18087FDOQ18087

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Official website: https://siesta-project.org/siesta/

Source code repository: https://gitlab.com/siesta-project/siesta

Cited In (83)

• NWChemEx
• JARVIS
• TB2J
• SISLICE
• VASPKIT
• A shift selection strategy for parallel shift-invert spectrum slicing in symmetric self-consistent eigenvalue computation
• On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
• \textsc{XtalOpt} version r10: an open-source evolutionary algorithm for crystal structure prediction
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• DGDFT
• Classification and prediction of bulk densities of states and chemical attributes with machine learning techniques
• Fast iterative interior eigensolver for millions of atoms
• AMULET
• Questaal
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• Non-periodic finite-element formulation of orbital-free density functional theory
• Trends in the formation of aggregates and crystals from M\@Si\(_{16}\) clusters: a study from first principle calculations
• grasp2k
• WIEN2k
• ABINIT
• Quantum Espresso
• GPAW
• MOPAC
• OCTOPUS
• DFTB+
• OpenMx
• Dftatom
• MIKA
• BigDFT
• Avogadro
• iQIST
• XtalOpt
• BerkeleyGW
• fhi98PP
• Two-center overlap integrals, three dimensional adaptive integration, and prolate ellipsoidal coordinates
• \textsc{XtalOpt} version r9: an open-source evolutionary algorithm for crystal structure prediction
• GPAW
• CASTEP
• Qbox
• ADF
• Open Babel
• TRIQS
• VASP
• FLEUR
• Elk
• CheFSI
• SPARC
• RandSpg
• ElaStic
• APE
• AtomPAW
• FHI-aims
• HelFEM
• EVSL
• Yambo
• libssh
• PWscf
• Dalton
• DFT-FE
• PEXSI
• transiesta
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
• PyBEST
• PyProcar
• IFermi
• w2dynamics
• USPEX
• ComDMFT
• PySCF-NAO
• WanTiBEXOS
• Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
• Globally constructed adaptive local basis set for spectral projectors of second order differential operators
• Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
• Numerical study of the plasma tearing instability on the resistive time scale
• Improved recursive Green's function formalism for quasi one-dimensional systems with realistic defects
• A spectral scheme for Kohn-Sham density functional theory of clusters
• A mesh-free convex approximation scheme for Kohn-sham density functional theory
• USPEX-evolutionary crystal structure prediction
• Rapid iterative method for electronic-structure eigenproblems using localised basis functions
• Localized density matrix minimization and linear-scaling algorithms
• Computational materials science and engineering
• ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
• Real-time adaptive finite element solution of time-dependent Kohn-Sham equation

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