Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
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Publication:356776
DOI10.1007/s10915-012-9636-1zbMath1272.82003OpenAlexW2095908597MaRDI QIDQ356776
Publication date: 26 July 2013
Published in: Journal of Scientific Computing (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1007/s10915-012-9636-1
finite element methodharmonic mapdensity functional theoryKohn-Sham equationadaptive mesh redistribution
Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs (65N50) Preconditioners for iterative methods (65F08)
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Cites Work
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- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- Simulating finger phenomena in porous media with a moving finite element method
- A mesh-free convex approximation scheme for Kohn-sham density functional theory
- Adaptive moving mesh methods
- Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
- Adaptive grid generation from harmonic maps on Riemannian manifolds
- Efficient computation of dendritic growth with \(r\)-adaptive finite element methods
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Harmonic maps of manifolds with boundary
- On univalent harmonic maps between surfaces
- A primer in density functional theory. Lectures from the second Coimbra school on computational physics, Caramulo Mountains, Portugal, August 28 --September 1, 2001
- A moving mesh finite element algorithm for singular problems in two and three space dimensions
- Deterministic joint remote preparation of an arbitrary qubit via Einstein-Podolsky-Rosen pairs
- A robust moving mesh finite volume method applied to 1D hyperbolic conservation laws from magnetohydrodynamics
- Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
- On the Convergence of the Self-Consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems
- Velocity-Based Moving Mesh Methods for Nonlinear Partial Differential Equations
- Phaseless Imaging by Reverse Time Migration: Acoustic Waves
- Moving mesh methods in multiple dimensions based on harmonic maps