A mesh-free convex approximation scheme for Kohn-sham density functional theory
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Publication:550951
DOI10.1016/J.JCP.2011.03.018zbMATH Open1219.65058DBLPjournals/jcphy/SuryanarayanaBO11OpenAlexW1991048970WikidataQ59718076 ScholiaQ59718076MaRDI QIDQ550951FDOQ550951
Authors: Phanish Suryanarayana, Kaushik Bhattacharya, M. Ortiz 
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
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Cites Work
- 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
- Title not available (Why is that?)
- Title not available (Why is that?)
- A Transpose-Free Quasi-Minimal Residual Algorithm for Non-Hermitian Linear Systems
- Numerical methods for large eigenvalue problems
- Localmaximum-entropy approximation schemes: a seamless bridge between finite elements and meshfree methods
- New algebraic formulation of density functional calculation
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Hybrid Krylov Methods for Nonlinear Systems of Equations
- Ab initio molecular simulations with numeric atom-centered orbitals
- A Local Convergence Theory for Combined Inexact-Newton/Finite-Difference Projection Methods
- Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
- Smooth, second order, non-negative meshfree approximants selected by maximum entropy
- On the optimum support size in meshfree methods: a variational adaptivity approach with maximum-entropy approximants
Cited In (19)
- Second-order convex maximum entropy approximants with applications to high-order PDE
- A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory
- Derivatives of maximum-entropy basis functions on the boundary: Theory and computations
- NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
- A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Title not available (Why is that?)
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- Augmented Lagrangian formulation of orbital-free density functional theory
- A spectral scheme for Kohn-Sham density functional theory of clusters
- Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
- Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations
- Meshfree implementation for the real-space electronic-structure calculation of crystalline solids
- A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory
- Spectral scheme for atomic structure calculations in density functional theory
- SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature
- 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
- Anderson acceleration of the Jacobi iterative method: an efficient alternative to Krylov methods for large, sparse linear systems
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