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

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

Statements

instance of

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 profile type

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

0 references

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

0 references

Adaptive Finite Element Approximations for Kohn--Sham Models

0 references

Numerical analysis of finite dimensional approximations of Kohn-Sham models

0 references

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

0 references

A Conjugate Gradient Method for Electronic Structure Calculations

0 references

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

0 references

Gradient Flow Based Kohn--Sham Density Functional Theory Model

0 references

Convergence and optimal complexity of adaptive finite element eigenvalue computations

0 references

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

0 references

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

0 references

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

0 references

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

0 references

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

0 references

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

0 references

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

0 references

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

0 references

Relaxation of crystals with the quasi-Newton method

0 references

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

0 references

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

0 references

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

0 references

A novel tetrahedral spectral element method for Kohn-Sham model

0 references

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

0 references

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

@@ Property / DOI @@
-.4208/nmtma.oa-2022-0195
@@ Property / DOI: 10.4208/nmtma.oa-2022-0195 / rank @@
-Normal rank
@@ Property / cites work @@
+Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
+Normal rank
@@ Property / cites work @@
+Real-time adaptive finite element solution of time-dependent Kohn-Sham equation
+Normal rank
@@ Property / cites work @@
+An $h$-Adaptive Finite Element Solution of the Relaxation Non-Equilibrium Model for Gravity-Driven Fingers
+Normal rank
@@ Property / cites work @@
+Adaptive Finite Element Approximations for Kohn--Sham Models
+Normal rank
@@ Property / cites work @@
+Numerical analysis of finite dimensional approximations of Kohn-Sham models
+Normal rank
@@ Property / cites work @@
+A Decoupled Energy Stable Adaptive Finite Element Method for Cahn–Hilliard–Navier–Stokes Equations
+Normal rank
@@ Property / cites work @@
+Q2778914
@@ Property / cites work: Q2778914 / rank @@
+Normal rank
@@ Property / cites work @@
+Finite Volume Discretizations for Eigenvalue Problems with Applications to Electronic Structure Calculations
+Normal rank
@@ Property / cites work @@
+A Conjugate Gradient Method for Electronic Structure Calculations
+Normal rank
@@ Property / cites work @@
+A parallel orbital-updating based optimization method for electronic structure calculations
+Normal rank
@@ Property / cites work @@
+Gradient Flow Based Kohn--Sham Density Functional Theory Model
+Normal rank
@@ Property / cites work @@
+Convergence and optimal complexity of adaptive finite element eigenvalue computations
+Normal rank
@@ Property / cites work @@
+The Geometry of Algorithms with Orthogonality Constraints
+Normal rank
@@ Property / cites work @@
+A primer in density functional theory. Lectures from the second Coimbra school on computational physics, Caramulo Mountains, Portugal, August 28 --September 1, 2001
+Normal rank
@@ Property / cites work @@
+An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
+Normal rank
@@ Property / cites work @@
+Daubechies wavelets for high performance electronic structure calculations: the BigDFT project
+Normal rank
@@ Property / cites work @@
+A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations
+Normal rank
@@ Property / cites work @@
+A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory
+Normal rank
@@ Property / cites work @@
+On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
+Normal rank
@@ Property / cites work @@
+On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation
+Normal rank
@@ Property / cites work @@
+Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
+Normal rank
@@ Property / cites work @@
+Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
+Normal rank
@@ Property / cites work @@
+Relaxation of crystals with the quasi-Newton method
+Normal rank
@@ Property / cites work @@
+An asymptotics-based adaptive finite element method for Kohn-Sham equation
+Normal rank
@@ Property / cites work @@
+An SAV Method for Imaginary Time Gradient Flow Model in Density Functional Theory
+Normal rank
@@ Property / cites work @@
+Analysis of  recovery type  a posteriori error estimators  for mildly structured grids
+Normal rank
@@ Property / cites work @@
+A novel tetrahedral spectral element method for Kohn-Sham model
+Normal rank
@@ Property / cites work @@
+Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
+Normal rank
@@ Property / cites work @@
+Gradient Type Optimization Methods For Electronic Structure Calculations
+Normal rank
@@ Property / DOI @@
+.4208/NMTMA.OA-2022-0195
@@ Property / DOI: 10.4208/NMTMA.OA-2022-0195 / rank @@
+Normal rank