Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
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electronic structureerror estimatesground state solutionKohn-Sham density functional theoryKohn-Sham equationslinear eigenvalue problemlinearized augmented plane wavenumerical examples
Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) Error bounds for boundary value problems involving PDEs (65N15) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)
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Cited in
(24)- Finite difference schemes and block Rayleigh quotient iteration for electronic structure calculations on composite grids
- Numerical analysis of finite dimensional approximations of Kohn-Sham models
- Two \(L1\) schemes on graded meshes for fractional Feynman-Kac equation
- On substantial fractional difference operator
- Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics
- A discontinuous Galerkin scheme for full-potential electronic structure calculations
- Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods
- Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
- Discretization error cancellation in the plane-wave approximation of periodic Hamiltonians with Coulomb singularities
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- Correction of high-order \(L_k\) approximation for subdiffusion
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- Characterization of image spaces of Riemann-Liouville fractional integral operators on Sobolev spaces \(W^{m,p} (\Omega)\)
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