Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods (Q2246291): Difference between revisions

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scientific article

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English	Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods	scientific article

Statements

instance of

scholarly article

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title

Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods (English)

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published in

Computer Methods in Applied Mechanics and Engineering

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publication date

16 November 2021

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zbMATH Keywords

Kohn-Sham density functional theory

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nonlocal pseudopotentials

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higher-order finite element methods

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isogeometric analysis

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generalized eigenvalue problems

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author

İlker Temizer

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describes a project that uses

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MaRDI publication profile

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full work available at URL

https://doi.org/10.1016/j.cma.2021.114094

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cites work

Electronic Structure

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Numerical methods for Kohn–Sham density functional theory

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

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DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations

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RESCU: a real space electronic structure method

0 references

Finite element approach for density functional theory calculations on locally-refined meshes

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Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh

0 references

Non-periodic finite-element formulation of Kohn-Sham density functional theory

0 references

An \(h\)-adaptive finite element solver for the calculations of the electronic structures

0 references

A multilevel correction adaptive finite element method for Kohn-Sham equation

0 references

A Kohn-Sham equation solver based on hexahedral finite elements

0 references

Higher-order adaptive finite-element methods for Kohn-Sham density functional theory

0 references

On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation

0 references

Isogeometric analysis: CAD, finite elements, NURBS, exact geometry and mesh refinement

0 references

Isogeometric Analysis

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B-splines and NURBS based finite element methods for Kohn-Sham equations

0 references

Isogeometric analysis in electronic structure calculations

0 references

Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations

0 references

NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations

0 references

Adaptive isogeometric analysis by local \(h\)-refinement with T-splines

0 references

A hierarchical approach to adaptive local refinement in isogeometric analysis

0 references

Isogeometric analysis using LR B-splines

0 references

Isogeometric spline forests

0 references

Adaptive isogeometric methods with hierarchical splines: an overview

0 references

Classical and enriched finite element formulations for Bloch-periodic boundary conditions

0 references

Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem

0 references

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

0 references

Self-consistent-field calculations using Chebyshev-filtered subspace iteration

0 references

Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation

0 references

A spectral scheme for Kohn-Sham density functional theory of clusters

0 references

Numerical Methods for Large Eigenvalue Problems

0 references

Q3998289

0 references

More robust Chebyshev filtering for SCF iteration, with applications in real-space DFT

0 references

State-of-the-Art Sparse Direct Solvers

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Identifiers

DOI

10.1016/j.cma.2021.114094

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Mathematics Subject Classification ID

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Sitelinks

Mathematics(1 entry)

mardi Publication:2246291

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+Electronic Structure
@@ Property / cites work: Electronic Structure / rank @@
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@@ Property / cites work @@
+Numerical methods for Kohn–Sham density functional theory
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@@ Property / cites work @@
+Daubechies wavelets for high performance electronic structure calculations: the BigDFT project
+Normal rank
@@ Property / cites work @@
+DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations
+Normal rank
@@ Property / cites work @@
+RESCU: a real space electronic structure method
@@ Property / cites work: RESCU: a real space electronic structure method / rank @@
+Normal rank
@@ Property / cites work @@
+Finite element approach for density functional theory calculations on locally-refined meshes
+Normal rank
@@ Property / cites work @@
+Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh
+Normal rank
@@ Property / cites work @@
+Non-periodic finite-element formulation of Kohn-Sham density functional theory
+Normal rank
@@ Property / cites work @@
+An \(h\)-adaptive finite element solver for the calculations of the electronic structures
+Normal rank
@@ Property / cites work @@
+A multilevel correction adaptive finite element method for Kohn-Sham equation
+Normal rank
@@ Property / cites work @@
+A Kohn-Sham equation solver based on hexahedral finite elements
+Normal rank
@@ Property / cites work @@
+Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
+Normal rank
@@ Property / cites work @@
+On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation
+Normal rank
@@ Property / cites work @@
+Isogeometric analysis: CAD, finite elements, NURBS, exact geometry and mesh refinement
+Normal rank
@@ Property / cites work @@
+Isogeometric Analysis
@@ Property / cites work: Isogeometric Analysis / rank @@
+Normal rank
@@ Property / cites work @@
+B-splines and NURBS based finite element methods for Kohn-Sham equations
+Normal rank
@@ Property / cites work @@
+Isogeometric analysis in electronic structure calculations
+Normal rank
@@ Property / cites work @@
+Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations
+Normal rank
@@ Property / cites work @@
+NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
+Normal rank
@@ Property / cites work @@
+Adaptive isogeometric analysis by local \(h\)-refinement with T-splines
+Normal rank
@@ Property / cites work @@
+A hierarchical approach to adaptive local refinement in isogeometric analysis
+Normal rank
@@ Property / cites work @@
+Isogeometric analysis using LR B-splines
@@ Property / cites work: Isogeometric analysis using LR B-splines / rank @@
+Normal rank
@@ Property / cites work @@
+Isogeometric spline forests
@@ Property / cites work: Isogeometric spline forests / rank @@
+Normal rank
@@ Property / cites work @@
+Adaptive isogeometric methods with hierarchical splines: an overview
+Normal rank
@@ Property / cites work @@
+Classical and enriched finite element formulations for Bloch-periodic boundary conditions
+Normal rank
@@ Property / cites work @@
+Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem
+Normal rank
@@ Property / cites work @@
+Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
+Normal rank
@@ Property / cites work @@
+Self-consistent-field calculations using Chebyshev-filtered subspace iteration
+Normal rank
@@ Property / cites work @@
+Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation
+Normal rank
@@ Property / cites work @@
+A spectral scheme for Kohn-Sham density functional theory of clusters
+Normal rank
@@ Property / cites work @@
+Numerical Methods for Large Eigenvalue Problems
@@ Property / cites work: Numerical Methods for Large Eigenvalue Problems / rank @@
+Normal rank
@@ Property / cites work @@
+Q3998289
@@ Property / cites work: Q3998289 / rank @@
+Normal rank
@@ Property / cites work @@
+More robust Chebyshev filtering for SCF iteration, with applications in real-space DFT
+Normal rank
@@ Property / cites work @@
+State-of-the-Art Sparse Direct Solvers
@@ Property / cites work: State-of-the-Art Sparse Direct Solvers / rank @@
+Normal rank