A Kohn-Sham equation solver based on hexahedral finite elements

DOI10.1016/j.jcp.2011.12.043zbMath1245.82007OpenAlexW2039113872MaRDI QIDQ417846

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

zbMATH Keywords

density functional theorylocal refinementKohn-Sham equationeigenpair recoveryhexahedral finite elementmodified mass-lumping

Mathematics Subject Classification ID

Related Items (15)

A parallel orbital-updating based optimization method for electronic structure calculations ⋮ Higher-Order Finite Element Methods for Kohn-Sham Density Functional Theory ⋮ 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 ⋮ SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: isolated clusters ⋮ On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation ⋮ Tensor decompositions for the bubbles and cube numerical framework ⋮ Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations ⋮ 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 ⋮ A spectral scheme for Kohn-Sham density functional theory of clusters ⋮ NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations ⋮ Adaptive Finite Element Approximations for Kohn--Sham Models ⋮ On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation

Uses Software

• deal.ii
• PARSEC

Cites Work

• Unnamed Item
• Unnamed Item
• Unnamed Item
• Unnamed Item
• Unnamed Item
• Unnamed Item
• Unnamed Item
• A finite element recovery approach to eigenvalue approximations with applications to electronic structure calculations
• On the regularity of the electronic Schrödinger equation in Hilbert spaces of mixed derivatives
• Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
• Finite element approach for density functional theory calculations on locally-refined meshes
• Three-scale finite element eigenvalue discretizations
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• New error estimates of biquadratic Lagrange elements for Poisson's equation.
• Schrödinger operators in the twentieth century
• Interpolation Based Local Postprocessing for Adaptive Finite Element Approximations in Electronic Structure Calculations
• deal.II—A general-purpose object-oriented finite element library
• Three-Scale Finite Element Discretizations for Quantum Eigenvalue Problems
• Finite Element Methods for Navier-Stokes Equations
• A Defect Correction Scheme for Finite Element Eigenvalues with Applications to Quantum Chemistry
• Electronic Structure

This page was built for publication: A Kohn-Sham equation solver based on hexahedral finite elements