A Kohn-Sham equation solver based on hexahedral finite elements
DOI10.1016/J.JCP.2011.12.043zbMATH Open1245.82007OpenAlexW2039113872MaRDI QIDQ417846FDOQ417846
Aihui Zhou, Jun Fang, Xingyu Gao
Publication date: 14 May 2012
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jcp.2011.12.043
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density functional theorylocal refinementKohn-Sham equationeigenpair recoveryhexahedral finite elementmodified mass-lumping
NLS equations (nonlinear Schrödinger equations) (35Q55) 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) Quantum equilibrium statistical mechanics (general) (82B10)
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Cited In (17)
- On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
- Higher-Order Finite Element Methods for Kohn-Sham Density Functional Theory
- A symmetry-based decomposition approach to eigenvalue problems
- \({h-P}\) finite element approximation 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
- On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation
- NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
- Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
- A parallel orbital-updating based optimization method for electronic structure calculations
- Adaptive Finite Element Approximations for Kohn--Sham Models
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- A spectral scheme for Kohn-Sham density functional theory of clusters
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- Towards Translational Invariance of Total Energy with Finite Element Methods for Kohn-Sham Equation
- Tensor decompositions for the bubbles and cube numerical framework
- Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations
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