A mesh-free convex approximation scheme for Kohn-sham density functional theory

DOI10.1016/j.jcp.2011.03.018zbMath1219.65058OpenAlexW1991048970WikidataQ59718076 ScholiaQ59718076MaRDI QIDQ550951

Michael Ortiz, Phanish Suryanarayana, Kaushik Bhattacharya

Publication date: 13 July 2011

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2011.03.018

zbMATH Keywords

density functional theorymesh-free methodsmaximum-entropyconvex approximation schemeKohn-sham

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10)

Related Items

Augmented Lagrangian formulation of orbital-free density functional theory ⋮ Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique ⋮ 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 ⋮ Alternating Anderson-Richardson method: an efficient alternative to preconditioned Krylov methods for large, sparse linear systems ⋮ Second-order convex maximum entropy approximants with applications to high-order PDE ⋮ Derivatives of maximum-entropy basis functions on the boundary: Theory and computations ⋮ Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations ⋮ SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature ⋮ A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations ⋮ A spectral scheme for Kohn-Sham density functional theory of clusters ⋮ Anderson acceleration of the Jacobi iterative method: an efficient alternative to Krylov methods for large, sparse linear systems

Uses Software

• CONQUEST
• ONETEP
• SIESTA
• ABINIT
• OCTOPUS
• CASTEP

Cites Work

• Unnamed Item
• Unnamed Item
• Unnamed Item
• Ab initio molecular simulations with numeric atom-centered orbitals
• Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• New algebraic formulation of density functional calculation
• Localmaximum-entropy approximation schemes: a seamless bridge between finite elements and meshfree methods
• Hybrid Krylov Methods for Nonlinear Systems of Equations
• On the optimum support size in meshfree methods: A variational adaptivity approach with maximum-entropy approximants
• Smooth, second order, non-negative meshfree approximants selected by maximum entropy
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• Bi-CGSTAB: A Fast and Smoothly Converging Variant of Bi-CG for the Solution of Nonsymmetric Linear Systems
• A Local Convergence Theory for Combined Inexact-Newton/Finite-Difference Projection Methods
• A Transpose-Free Quasi-Minimal Residual Algorithm for Non-Hermitian Linear Systems

This page was built for publication: A mesh-free convex approximation scheme for Kohn-sham density functional theory