A Kohn-Sham equation solver based on hexahedral finite elements
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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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Cites work
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- scientific article; zbMATH DE number 3285118 (Why is no real title available?)
- scientific article; zbMATH DE number 3018666 (Why is no real title available?)
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Cited in
(21)- Tensor decompositions for the bubbles and cube numerical framework
- On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
- 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
- Higher-order finite element methods for Kohn-Sham density functional theory
- A parallel orbital-updating based optimization method for electronic structure calculations
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- Adaptive Finite Element Approximations for Kohn--Sham Models
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- An h-adaptive finite element solver for the calculations of the electronic structures
- A spectral scheme for Kohn-Sham density functional theory of clusters
- B-splines and NURBS based finite element methods for Kohn-Sham equations
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters
- KSSOLV -- a MATLAB toolbox for solving the Kohn-Sham equations
- An implicit solver for the time-dependent Kohn-Sham equation
- Towards Translational Invariance of Total Energy with Finite Element Methods for Kohn-Sham Equation
- Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations
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