A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
From MaRDI portal
(Redirected from Publication:3525944)
Recommendations
- A constrained optimization algorithm for total energy minimization in electronic structure calculations
- Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations
- Convergence analysis of direct minimization and self-consistent iterations
- Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories
- On the analysis of the discretized Kohn-Sham density functional theory
Cited in
(50)- On stabilizing and accelerating SCF using ITP in solving Kohn-Sham equation
- 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
- A regularization framework for robust dimensionality reduction with applications to image reconstruction and feature extraction
- Projected nonmonotone search methods for optimization with orthogonality constraints
- Variational Characterization of Monotone Nonlinear Eigenvector Problems and Geometry of Self-Consistent Field Iteration
- A survey on variational characterizations for nonlinear eigenvalue problems
- An inexact matrix-Newton method for solving NEPv
- Locally unitarily invariantizable NEPv and convergence analysis of SCF
- On an Eigenvector-Dependent Nonlinear Eigenvalue Problem
- A novel tetrahedral spectral element method for Kohn-Sham model
- Eigenvalue backward errors of Rosenbrock systems and optimization of sums of Rayleigh quotients
- A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory
- An unconditionally energy-stable and orthonormality-preserving scheme for the Kohn-Sham gradient flow based model based on a tetrahedral spectral element method
- 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
- Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations
- A Riemannian Newton algorithm for nonlinear eigenvalue problems
- 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
- A framework of constraint preserving update schemes for optimization on Stiefel manifold
- Perturbation analysis of an eigenvector-dependent nonlinear eigenvalue problem with applications
- Maximization of the sum of the trace ratio on the Stiefel manifold. II: computation
- Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
- 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
- Two nonmonotone proximal gradient methods for nonsmooth optimization over the Stiefel manifold
- Nonconvex and nonsmooth optimization with generalized orthogonality constraints: an approximate augmented Lagrangian method
- Nonlinear eigenvector methods for convex minimization over the numerical range
- A class of smooth exact penalty function methods for optimization problems with orthogonality constraints
- Transportless conjugate gradient for optimization on Stiefel manifold
- Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories
- Sharp estimation of convergence rate for self-consistent field iteration to solve eigenvector-dependent nonlinear eigenvalue problems
- An analysis for the DIIS acceleration method used in quantum chemistry calculations
- KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
- A non-monotone linear search algorithm with mixed direction on Stiefel manifold
- Subspace methods for nonlinear optimization
- Multipliers correction methods for optimization problems over the Stiefel manifold
- A nonlinear eigenvalue problem associated with the sum-of-Rayleigh-quotients maximization
- Parallelizable Algorithms for Optimization Problems with Orthogonality Constraints
- An orthonormal gradient flow for computing ground state solution of two-dimensional dipolar fermion gas
This page was built for publication: A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3525944)
