A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model (Q6151257): Difference between revisions

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scientific article; zbMATH DE number 7814746

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English	A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model	scientific article; zbMATH DE number 7814746

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scholarly article

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title

A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model (English)

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Numerical Mathematics: Theory, Methods and Applications

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publication date

11 March 2024

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full work available at URL

https://arxiv.org/abs/2303.03878

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zbMATH Keywords

Kohn-Sham density functional theory

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gradient flow model

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structure-preserving

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linear scheme

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convergence analysis

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MaRDI publication profile

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cites work

Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique

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Real-time adaptive finite element solution of time-dependent Kohn-Sham equation

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An $h$-Adaptive Finite Element Solution of the Relaxation Non-Equilibrium Model for Gravity-Driven Fingers

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Adaptive Finite Element Approximations for Kohn--Sham Models

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Numerical analysis of finite dimensional approximations of Kohn-Sham models

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A Decoupled Energy Stable Adaptive Finite Element Method for Cahn–Hilliard–Navier–Stokes Equations

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Q2778914

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Finite Volume Discretizations for Eigenvalue Problems with Applications to Electronic Structure Calculations

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A Conjugate Gradient Method for Electronic Structure Calculations

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A parallel orbital-updating based optimization method for electronic structure calculations

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Gradient Flow Based Kohn--Sham Density Functional Theory Model

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Convergence and optimal complexity of adaptive finite element eigenvalue computations

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The Geometry of Algorithms with Orthogonality Constraints

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A primer in density functional theory. Lectures from the second Coimbra school on computational physics, Caramulo Mountains, Portugal, August 28 --September 1, 2001

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An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory

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Daubechies wavelets for high performance electronic structure calculations: the BigDFT project

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A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations

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A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory

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On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation

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On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation

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Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation

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Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

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Relaxation of crystals with the quasi-Newton method

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An asymptotics-based adaptive finite element method for Kohn-Sham equation

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

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Analysis of recovery type a posteriori error estimators for mildly structured grids

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A novel tetrahedral spectral element method for Kohn-Sham model

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Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations

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Gradient Type Optimization Methods For Electronic Structure Calculations

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Identifiers

arXiv ID

2303.03878

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Mathematics Subject Classification ID

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10.4208/NMTMA.OA-2022-0195

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Sitelinks

Mathematics(1 entry)

mardi Publication:6151257

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