A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
From MaRDI portal
Publication:3525944
DOI10.1137/060661442zbMath1154.65340OpenAlexW2092344142MaRDI QIDQ3525944
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
Related Items (33)
Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals ⋮ A parallel orbital-updating based optimization method for electronic structure calculations ⋮ A class of smooth exact penalty function methods for optimization problems with orthogonality constraints ⋮ Robust Rayleigh Quotient Minimization and Nonlinear Eigenvalue Problems ⋮ Nonconvex and nonsmooth optimization with generalized orthogonality constraints: an approximate augmented Lagrangian method ⋮ On the computation of large-scale self-consistent-field iterations ⋮ Maximization of the sum of the trace ratio on the Stiefel manifold. II: computation ⋮ Transportless conjugate gradient for optimization on Stiefel manifold ⋮ A Conjugate Gradient Method for Electronic Structure Calculations ⋮ Minimizing the Kohn-Sham total energy for periodic systems ⋮ Variational Characterization of Monotone Nonlinear Eigenvector Problems and Geometry of Self-Consistent Field Iteration ⋮ The reduced basis method in all-electron calculations with finite elements ⋮ A New First-Order Algorithmic Framework for Optimization Problems with Orthogonality Constraints ⋮ 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 ⋮ Nonlinear Eigenvector Methods for Convex Minimization over the Numerical Range ⋮ Gradient Flow Based Kohn--Sham Density Functional Theory Model ⋮ Projected nonmonotone search methods for optimization with orthogonality constraints ⋮ On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation ⋮ On a self-consistent-field-like iteration for maximizing the sum of the Rayleigh quotients ⋮ A regularization framework for robust dimensionality reduction with applications to image reconstruction and feature extraction ⋮ On an Eigenvector-Dependent Nonlinear Eigenvalue Problem ⋮ Perturbation analysis of an eigenvector-dependent nonlinear eigenvalue problem with applications ⋮ A framework of constraint preserving update schemes for optimization on Stiefel manifold ⋮ A survey on variational characterizations for nonlinear eigenvalue problems ⋮ Parallelizable Algorithms for Optimization Problems with Orthogonality Constraints ⋮ Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints ⋮ A Proximal Gradient Method for Ensemble Density Functional Theory ⋮ A Riemannian Newton Algorithm for Nonlinear Eigenvalue Problems ⋮ Sharp Estimation of Convergence Rate for Self-Consistent Field Iteration to Solve Eigenvector-Dependent Nonlinear Eigenvalue Problems ⋮ An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory ⋮ A novel tetrahedral spectral element method for Kohn-Sham model
Uses Software
This page was built for publication: A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
