Gradient Flow Based Kohn--Sham Density Functional Theory Model

DOI10.1137/19M1276170zbMath1459.37068OpenAlexW3110968468MaRDI QIDQ5148859

Xiaoying Dai, Qiao Wang, Aihui Zhou

Publication date: 5 February 2021

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1137/19m1276170

zbMATH Keywords

energy minimizationeigenvalue problemgradient flowdynamical systemdensity functional theoryorthogonality preserving

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Simulation of dynamical systems (37M05) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Dynamical systems in optimization and economics (37N40) Dynamical systems methods for problems in mechanics (70G60)

Related Items (8)

Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals ⋮ An SAV Method for Imaginary Time Gradient Flow Model in Density Functional Theory ⋮ A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory ⋮ A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model ⋮ An unconditionally energy-stable and orthonormality-preserving iterative scheme for the Kohn-Sham gradient flow based model ⋮ Riemannian Newton methods for energy minimization problems of Kohn-Sham type ⋮ Second-order Sobolev gradient flows for computing ground state of ultracold Fermi gases ⋮ Triangularized orthogonalization-free method for solving extreme eigenvalue problems

Cites Work

• Unnamed Item
• Unnamed Item
• A feasible method for optimization with orthogonality constraints
• A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix
• A framework of constraint preserving update schemes for optimization on Stiefel manifold
• Optimization and dynamical systems
• Positivity of the spherically averaged atomic one-electron density
• Gradient Type Optimization Methods For Electronic Structure Calculations
• On the Convergence of the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
• Finite Volume Discretizations for Eigenvalue Problems with Applications to Electronic Structure Calculations
• Computational chemistry from the perspective of numerical analysis
• A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
• Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
• Three-Scale Finite Element Discretizations for Quantum Eigenvalue Problems
• On the Convergence of the Self-Consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems
• The Geometry of Algorithms with Orthogonality Constraints
• A Conjugate Gradient Method for Electronic Structure Calculations
• Computing the Ground State Solution of Bose--Einstein Condensates by a Normalized Gradient Flow
• On an Eigenvector-Dependent Nonlinear Eigenvalue Problem
• Numerical Methods for Electronic Structure Calculations of Materials
• Adaptive Finite Element Approximations for Kohn--Sham Models
• A Riemannian Newton Algorithm for Nonlinear Eigenvalue Problems
• On the Analysis of the Discretized Kohn--Sham Density Functional Theory
• A Proximal Gradient Method for Ensemble Density Functional Theory
• Electronic Structure

This page was built for publication: Gradient Flow Based Kohn--Sham Density Functional Theory Model