Numerical methods for Kohn–Sham density functional theory
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Publication:5230523
DOI10.1017/S0962492919000047OpenAlexW2950768258MaRDI QIDQ5230523
Lin Lin, Lexing Ying, Jian-feng Lu
Publication date: 28 August 2019
Published in: Acta Numerica (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1017/s0962492919000047
Related Items (17)
Treecode-accelerated Green iteration for Kohn-Sham density functional theory ⋮ Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals ⋮ Computing quantum dynamics in the semiclassical regime ⋮ Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks ⋮ Higher-Order Finite Element Methods for Kohn-Sham Density Functional Theory ⋮ Constrained high-index saddle dynamics for the solution landscape with equality constraints ⋮ An overview of \textit{a posteriori} error estimation and post-processing methods for nonlinear eigenvalue problems ⋮ A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory ⋮ Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods ⋮ A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations ⋮ Second-order Sobolev gradient flows for computing ground state of ultracold Fermi gases ⋮ Optimization models and approaches for strongly correlated electrons systems ⋮ NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations ⋮ Convergence Analysis of Direct Minimization and Self-Consistent Iterations ⋮ An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory ⋮ The product of two high-frequency graph Laplacian eigenfunctions is smooth ⋮ A novel tetrahedral spectral element method for Kohn-Sham model
Uses Software
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