An h-adaptive finite element solver for the calculations of the electronic structures
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Publication:440645
DOI10.1016/J.JCP.2012.04.002zbMATH Open1245.65125OpenAlexW2159766802MaRDI QIDQ440645FDOQ440645
Authors: Gang Bao, Guanghui Hu, Di Liu 
Publication date: 19 August 2012
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jcp.2012.04.002
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Cites Work
- Gmsh: a 3-D finite element mesh generator with built-in pre- and post-processing facilities
- KSSOLV -- a MATLAB toolbox for solving the Kohn-Sham equations
- Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
- On multi-mesh \(H\)-adaptive methods
- Moving Mesh Partial Differential Equations (MMPDES) Based on the Equidistribution Principle
- A Posteriori Error Estimates Based on the Polynomial Preserving Recovery
- A New Finite Element Gradient Recovery Method: Superconvergence Property
- Finite element approximations of nonlinear eigenvalue problems in quantum physics
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Time-dependent density functional theory
- Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
- Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- Title not available (Why is that?)
- Finite-element methods in electronic-structure theory
- Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
- Title not available (Why is that?)
- Finite element approach for density functional theory calculations on locally-refined meshes
- Can We Have Superconvergent Gradient Recovery Under Adaptive Meshes?
- Enhancing eigenvalue approximation by gradient recovery on adaptive meshes
- Finite difference schemes and block Rayleigh quotient iteration for electronic structure calculations on composite grids
- A Modified Polynomial Preserving Recovery and Its Applications to A Posteriori Error Estimates
Cited In (43)
- On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
- A cascadic adaptive finite element method for nonlinear eigenvalue problems in quantum physics
- Local and parallel multigrid method for nonlinear eigenvalue problems
- A novel tetrahedral spectral element method for Kohn-Sham model
- DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
- Numerical methods for Kohn–Sham density functional theory
- \({h-P}\) 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
- Improved Self-consistent Field Iteration for Kohn–Sham Density Functional Theory
- Direct solvers performance on \(h\)-adapted grids
- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
- NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
- On accurately resolving detonation dynamics by adaptive finite volume method on unstructured grids
- An Adaptive Multiscale Approach for Electronic Structure Methods
- AFEPack: a general-purpose C++ library for numerical solutions of partial differential equations
- The Wigner function of ground state and one-dimensional numerics
- Element partition trees for \(h\)-refined meshes to optimize direct solver performance. I: Dynamic programming
- Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
- Adaptive multigrid method for quantum eigenvalue problems
- Exponential convergence in \(H^1\) of \textit{hp}-FEM for Gevrey regularity with isotropic singularities
- A finite element configuration interaction method for Wigner localization
- An MP-DWR method for \(h\)-adaptive finite element methods
- A mortar spectral element method for full-potential electronic structure calculations
- Applications of a hyper-graph grammar system in adaptive finite-element computations
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- An adaptive finite volume method for 2D steady Euler equations with WENO reconstruction
- 科恩-沈方程与含时科恩-沈方程的一个自适应有限元数值方法
- A Kohn-Sham equation solver based on hexahedral finite elements
- Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
- Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
- Multigrid method for nonlinear eigenvalue problems based on Newton iteration
- Cascadic adaptive finite element method for nonlinear eigenvalue problem based on complementary approach
- An adaptive finite element solver for demagnetization field calculation
- An adaptive planewave method for electronic structure calculations
- An asymptotics-based adaptive finite element method for Kohn-Sham equation
- A multilevel correction adaptive finite element method for Kohn-Sham equation
- Adaptive Finite Element Method of Lines with Local Mesh Refinement in Maximum Norm Based on Element Energy Projection Method
- \(h-P\) finite element approximation for full-potential electronic structure calculations
- Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations
- An adaptive finite element DtN method for the three-dimensional acoustic scattering problem
- A numerical study of 2D detonation waves with adaptive finite volume methods on unstructured grids
- On stabilizing and accelerating SCF using ITP in solving Kohn-Sham equation
- Real-time adaptive finite element solution of time-dependent Kohn-Sham equation
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