A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
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Publication:3525944
DOI10.1137/060661442zbMATH Open1154.65340OpenAlexW2092344142MaRDI QIDQ3525944FDOQ3525944
Authors: Chao Yang, Juan C. Meza, Lin-Wang Wang 
Publication date: 23 September 2008
Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1137/060661442
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Cited In (42)
- A New First-Order Algorithmic Framework for Optimization Problems with Orthogonality Constraints
- Gradient flow based Kohn-Sham density functional theory model
- Convergence analysis of direct minimization and self-consistent iterations
- Variational Characterization of Monotone Nonlinear Eigenvector Problems and Geometry of Self-Consistent Field Iteration
- A regularization framework for robust dimensionality reduction with applications to image reconstruction and feature extraction
- Projected nonmonotone search methods for optimization with orthogonality constraints
- Locally unitarily invariantizable NEPv and convergence analysis of SCF
- A survey on variational characterizations for nonlinear eigenvalue problems
- On an Eigenvector-Dependent Nonlinear Eigenvalue Problem
- A novel tetrahedral spectral element method for Kohn-Sham model
- A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory
- On a self-consistent-field-like iteration for maximizing the sum of the Rayleigh quotients
- Minimizing the Kohn-Sham total energy for periodic systems
- On the analysis of the discretized Kohn-Sham density functional theory
- A Riemannian Newton algorithm for nonlinear eigenvalue problems
- Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations
- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
- Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals
- A constrained optimization algorithm for total energy minimization in electronic structure calculations
- On the computation of large-scale self-consistent-field iterations
- Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
- Perturbation analysis of an eigenvector-dependent nonlinear eigenvalue problem with applications
- A framework of constraint preserving update schemes for optimization on Stiefel manifold
- Maximization of the sum of the trace ratio on the Stiefel manifold. II: computation
- Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
- Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints
- A parallel orbital-updating based optimization method for electronic structure calculations
- A conjugate gradient method for electronic structure calculations
- The reduced basis method in all-electron calculations with finite elements
- A proximal gradient method for ensemble density functional theory
- Robust Rayleigh quotient minimization and nonlinear eigenvalue problems
- Nonlinear eigenvector methods for convex minimization over the numerical range
- Nonconvex and nonsmooth optimization with generalized orthogonality constraints: an approximate augmented Lagrangian method
- A class of smooth exact penalty function methods for optimization problems with orthogonality constraints
- Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories
- Transportless conjugate gradient for optimization on Stiefel manifold
- Sharp estimation of convergence rate for self-consistent field iteration to solve eigenvector-dependent nonlinear eigenvalue problems
- KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
- An analysis for the DIIS acceleration method used in quantum chemistry calculations
- A non-monotone linear search algorithm with mixed direction on Stiefel manifold
- Parallelizable Algorithms for Optimization Problems with Orthogonality Constraints
- On stabilizing and accelerating SCF using ITP in solving Kohn-Sham equation
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