ONETEP

swMATH3256MaRDI QIDQ15789FDOQ15789

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Cited In (36)

• On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
• Numerical methods for Kohn–Sham density functional theory
• VESTA 3
• A variational framework for spectral approximations of Kohn-Sham density functional theory
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• DGDFT
• An Adaptive Multiscale Approach for Electronic Structure Methods
• Fast iterative interior eigensolver for millions of atoms
• Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
• Task-based parallel computation of the density matrix in quantum-based molecular dynamics using graph partitioning
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• Non-periodic finite-element formulation of orbital-free density functional theory
• ABINIT
• SIESTA
• NWChem
• AdResS
• GAMESS-UK
• OCTOPUS
• BigDFT
• CIF2Cell
• MPQC
• FreeON
• SpAMM
• Nanos++
• spammpack
• CASTEP
• ELPA
• RESCU
• ChaNGa
• exciting
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
• Solvers for \(\mathcal{O}(N)\) electronic structure in the strong scaling limit
• 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
• Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations
• A mesh-free convex approximation scheme for Kohn-sham density functional theory

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