Gradient flow based Kohn-Sham density functional theory model
type: Item
instance of: scholarly article
title: Gradient Flow Based Kohn--Sham Density Functional Theory Model
zbMATH Open document ID: 1459.37068
DOI: 10.1137/19M1276170
author: Xiaoying Dai
author: Qiao Wang
author: Aihui Zhou
published in: Multiscale Modeling & Simulation
publication date: 2021-02-05T00:00:00Z
Mathematics Subject Classification ID: 37M05
Mathematics Subject Classification ID: 37N40
Mathematics Subject Classification ID: 65N25
Mathematics Subject Classification ID: 70G60
Mathematics Subject Classification ID: 81Q05
zbMATH DE Number: 7306704
zbMATH Keywords: density functional theory
zbMATH Keywords: dynamical system
zbMATH Keywords: gradient flow
zbMATH Keywords: orthogonality preserving
zbMATH Keywords: eigenvalue problem
zbMATH Keywords: energy minimization
MaRDI profile type: MaRDI publication profile
cites work: Computing the Ground State Solution of Bose--Einstein Condensates by a Normalized Gradient Flow
cites work: Computational chemistry from the perspective of numerical analysis
cites work: On an Eigenvector-Dependent Nonlinear Eigenvalue Problem
cites work: Adaptive Finite Element Approximations for Kohn--Sham Models
cites work: Finite volume discretizations for eigenvalue problems with applications to electronic structure calculations
cites work: A conjugate gradient method for electronic structure calculations
cites work: Three-Scale Finite Element Discretizations for Quantum Eigenvalue Problems
cites work: The Geometry of Algorithms with Orthogonality Constraints
cites work: Positivity of the spherically averaged atomic one-electron density
cites work: Q5584086
cites work: Optimization and dynamical systems
cites work: A framework of constraint preserving update schemes for optimization on Stiefel manifold
cites work: On the convergence of the self-consistent field iteration in Kohn-Sham density functional theory
cites work: On the analysis of the discretized Kohn-Sham density functional theory
cites work: Electronic Structure
cites work: Numerical methods for electronic structure calculations of materials
cites work: Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
cites work: Q4310716
cites work: A proximal gradient method for ensemble density functional theory
cites work: A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix
cites work: A feasible method for optimization with orthogonality constraints
cites work: On the Convergence of the Self-Consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems
cites work: A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
cites work: Gradient type optimization methods for electronic structure calculations
cites work: A Riemannian Newton algorithm for nonlinear eigenvalue problems
full work available at URL: 19m1276170
OpenAlex ID: W3110968468
Recommended article: A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory
Recommended article: Mathematical Analysis and Numerical Approximations of Density Functional Theory Models for Metallic Systems
Recommended article: Gradient type optimization methods for electronic structure calculations
Recommended article: Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
Recommended article: Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
description: scientific article; zbMATH DE number 7306704