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 (6)

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 ⋮ Triangularized orthogonalization-free method for solving extreme eigenvalue problems

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