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