A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model
DOI10.4208/nmtma.oa-2022-0195arXiv2303.03878OpenAlexW4386052478MaRDI QIDQ6151257
Guanghui Hu, Unnamed Author, Unnamed Author, Yedan Shen
Publication date: 11 March 2024
Published in: Numerical Mathematics: Theory, Methods and Applications (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2303.03878
convergence analysisstructure-preservingKohn-Sham density functional theorylinear schemegradient flow model
Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Stability and convergence of numerical methods for initial value and initial-boundary value problems involving PDEs (65M12) Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs (65M60) Mesh generation, refinement, and adaptive methods for the numerical solution of initial value and initial-boundary value problems involving PDEs (65M50) Time-dependent Schrödinger equations and Dirac equations (35Q41)
Cites Work
- Unnamed Item
- Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
- Daubechies wavelets for high performance electronic structure calculations: the BigDFT project
- Relaxation of crystals with the quasi-Newton method
- Real-time adaptive finite element solution of time-dependent Kohn-Sham equation
- Convergence and optimal complexity of adaptive finite element eigenvalue computations
- A primer in density functional theory. Lectures from the second Coimbra school on computational physics, Caramulo Mountains, Portugal, August 28 --September 1, 2001
- Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
- Numerical analysis of finite dimensional approximations of Kohn-Sham models
- An asymptotics-based adaptive finite element method for Kohn-Sham equation
- On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
- A novel tetrahedral spectral element method for Kohn-Sham model
- A parallel orbital-updating based optimization method for electronic structure calculations
- Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
- Gradient Type Optimization Methods For Electronic Structure Calculations
- Finite Volume Discretizations for Eigenvalue Problems with Applications to Electronic Structure Calculations
- The Geometry of Algorithms with Orthogonality Constraints
- A Conjugate Gradient Method for Electronic Structure Calculations
- Analysis of recovery type a posteriori error estimators for mildly structured grids
- Gradient Flow Based Kohn--Sham Density Functional Theory Model
- An $h$-Adaptive Finite Element Solution of the Relaxation Non-Equilibrium Model for Gravity-Driven Fingers
- On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation
- A Decoupled Energy Stable Adaptive Finite Element Method for Cahn–Hilliard–Navier–Stokes Equations
- A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations
- Adaptive Finite Element Approximations for Kohn--Sham Models
- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
- 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
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