A mesh-free convex approximation scheme for Kohn-sham density functional theory
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Cites work
- scientific article; zbMATH DE number 1981728 (Why is no real title available?)
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- A Local Convergence Theory for Combined Inexact-Newton/Finite-Difference Projection Methods
- A Transpose-Free Quasi-Minimal Residual Algorithm for Non-Hermitian Linear Systems
- Ab initio molecular simulations with numeric atom-centered orbitals
- Bi-CGSTAB: A Fast and Smoothly Converging Variant of Bi-CG for the Solution of Nonsymmetric Linear Systems
- Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
- GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
- Hybrid Krylov Methods for Nonlinear Systems of Equations
- 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
- Numerical methods for large eigenvalue problems
- 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
Cited in
(23)- A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory
- Kohn–Sham computation and the bivariate view of density functional theory
- NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
- A variational framework for spectral approximations of Kohn-Sham density functional theory
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- scientific article; zbMATH DE number 1795150 (Why is no real title available?)
- Spectral approximation scheme for a hybrid, spin-density Kohn-Sham density-functional theory in an external (nonuniform) magnetic field and a collinear exchange-correlation energy
- Coarse-graining Kohn-Sham density functional theory
- A mortar spectral element method for full-potential electronic structure calculations
- Augmented Lagrangian formulation of orbital-free density functional theory
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- 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
- Second-order convex maximum entropy approximants with applications to high-order PDE
- 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
- Derivatives of maximum-entropy basis functions on the boundary: theory and computations
- Anderson acceleration of the Jacobi iterative method: an efficient alternative to Krylov methods for large, sparse linear systems
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