ONETEP

swMATH3256MaRDI QIDQ15789FDOQ15789

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Cited In (16)

• On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
• Numerical methods for Kohn–Sham density functional theory
• Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators
• 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
• 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
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• Non-periodic finite-element formulation of orbital-free density functional theory
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
• Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
• 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
• Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning
• Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit

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