Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations (Q5254429): Difference between revisions

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scientific article; zbMATH DE number 6444079

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English	Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations	scientific article; zbMATH DE number 6444079

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scholarly article

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title

Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations (English)

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ESAIM: Mathematical Modelling and Numerical Analysis

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publication date

9 June 2015

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zbMATH Keywords

Kohn-Sham density functional theory

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linearized augmented plane wave

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error estimates

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electronic structure

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linear eigenvalue problem

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ground state solution

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Kohn-Sham equations

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numerical examples

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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/10.1051/m2an/2014052

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cites work

Existence of minimizers for Kohn-Sham models in quantum chemistry

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A finite element scheme for domains with corners

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Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry

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The mortar finite element method with Lagrange multipliers

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Coupling Finite Element and Spectral Methods: First Results

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Q4288485

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Q4531674

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Mixed and Hybrid Finite Element Methods

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Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models

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Q4039908

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Numerical analysis of finite dimensional approximations of Kohn-Sham models

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The Geometry of Algorithms with Orthogonality Constraints

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Asymptotic regularity of solutions to Hartree-Fock equations with Coulomb potential

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The electron density is smooth away from Nuclei

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Analyticity of the density of electronic wavefunctions

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Non-isotropic cusp conditions and regularity of the electron density of molecules at the nuclei

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Q4023365

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Electron wavefunctions and densities for atoms

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Analysis of periodic Schrödinger operators: Regularity and approximation of eigenfunctions

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EXISTENCE AND CONVERGENCE RESULTS FOR THE GALERKIN APPROXIMATION OF AN ELECTRONIC DENSITY FUNCTIONAL

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On the convergence of Wilson's nonconforming element for solving the elastic problems

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Error bars and quadratically convergent methods for the numerical simulation of the Hartree-Fock equations

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Q3286217

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Spectral Approximation for Compact Operators

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Primal Hybrid Finite Element Methods for 2nd Order Elliptic Equations

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Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure

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Electronic structure calculations of solids using the WIEN2k package for material sciences

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Wave Functions in a Periodic Potential

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

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On the Constitution of Metallic Sodium

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Q3706042

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Identifiers

zbMATH Open document ID

1330.65170

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DOI

10.1051/m2an/2014052

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Mathematics Subject Classification ID

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Sitelinks

Mathematics(1 entry)

mardi Publication:5254429

@@ Property / cites work @@
+Existence of minimizers for Kohn-Sham models in quantum chemistry
+Normal rank
@@ Property / cites work @@
+A finite element scheme for domains with corners
@@ Property / cites work: A finite element scheme for domains with corners / rank @@
+Normal rank
@@ Property / cites work @@
+Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
+Normal rank
@@ Property / cites work @@
+The mortar finite element method with Lagrange multipliers
+Normal rank
@@ Property / cites work @@
+Coupling Finite Element and Spectral Methods: First Results
+Normal rank
@@ Property / cites work @@
+Q4288485
@@ Property / cites work: Q4288485 / rank @@
+Normal rank
@@ Property / cites work @@
+Q4531674
@@ Property / cites work: Q4531674 / rank @@
+Normal rank
@@ Property / cites work @@
+Mixed and Hybrid Finite Element Methods
@@ Property / cites work: Mixed and Hybrid Finite Element Methods / rank @@
+Normal rank
@@ Property / cites work @@
+Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
+Normal rank
@@ Property / cites work @@
+Q4039908
@@ Property / cites work: Q4039908 / rank @@
+Normal rank
@@ Property / cites work @@
+Numerical analysis of finite dimensional approximations of Kohn-Sham models
+Normal rank
@@ Property / cites work @@
+The Geometry of Algorithms with Orthogonality Constraints
+Normal rank
@@ Property / cites work @@
+Asymptotic regularity of solutions to Hartree-Fock equations with Coulomb potential
+Normal rank
@@ Property / cites work @@
+The electron density is smooth away from Nuclei
@@ Property / cites work: The electron density is smooth away from Nuclei / rank @@
+Normal rank
@@ Property / cites work @@
+Analyticity of the density of electronic wavefunctions
+Normal rank
@@ Property / cites work @@
+Non-isotropic cusp conditions and regularity of the electron density of molecules at the nuclei
+Normal rank
@@ Property / cites work @@
+Q4023365
@@ Property / cites work: Q4023365 / rank @@
+Normal rank
@@ Property / cites work @@
+Electron wavefunctions and densities for atoms
@@ Property / cites work: Electron wavefunctions and densities for atoms / rank @@
+Normal rank
@@ Property / cites work @@
+Analysis of periodic Schrödinger operators: Regularity and approximation of eigenfunctions
+Normal rank
@@ Property / cites work @@
+EXISTENCE AND CONVERGENCE RESULTS FOR THE GALERKIN APPROXIMATION OF AN ELECTRONIC DENSITY FUNCTIONAL
+Normal rank
@@ Property / cites work @@
+On the convergence of Wilson's nonconforming element for solving the elastic problems
+Normal rank
@@ Property / cites work @@
+Error bars and quadratically convergent methods for the numerical simulation of the Hartree-Fock equations
+Normal rank
@@ Property / cites work @@
+Q3286217
@@ Property / cites work: Q3286217 / rank @@
+Normal rank
@@ Property / cites work @@
+Spectral Approximation for Compact Operators
@@ Property / cites work: Spectral Approximation for Compact Operators / rank @@
+Normal rank
@@ Property / cites work @@
+Primal Hybrid Finite Element Methods for 2nd Order Elliptic Equations
+Normal rank
@@ Property / cites work @@
+Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
+Normal rank
@@ Property / cites work @@
+Electronic structure calculations of solids using the WIEN2k package for material sciences
+Normal rank
@@ Property / cites work @@
+Wave Functions in a Periodic Potential
@@ Property / cites work: Wave Functions in a Periodic Potential / rank @@
+Normal rank
@@ Property / cites work @@
+Non-periodic finite-element formulation of Kohn-Sham density functional theory
+Normal rank
@@ Property / cites work @@
+On the Constitution of Metallic Sodium
@@ Property / cites work: On the Constitution of Metallic Sodium / rank @@
+Normal rank
@@ Property / cites work @@
+Q3706042
@@ Property / cites work: Q3706042 / rank @@
+Normal rank