An SAV Method for Imaginary Time Gradient Flow Model in Density Functional Theory

DOI10.4208/aamm.OA-2021-0363OpenAlexW4321609992MaRDI QIDQ5889045

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Publication date: 26 April 2023

Published in: Advances in Applied Mathematics and Mechanics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.4208/aamm.oa-2021-0363

zbMATH Keywords

gradient flowdensity functional theoryunconditional energy stabilityscalar auxiliary variableorthonormalization free

Mathematics Subject Classification ID

Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Simulation of dynamical systems (37M05)

Related Items (2)

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

Uses Software

• iFEM

Cites Work

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