h-P finite element approximation for full-potential electronic structure calculations

DOI10.1007/978-3-642-41401-5_14MaRDI QIDQ5261575zbMATHOpenAlexFDO

Authors Yvon Maday

Publication date 6 July 2015

Published in Partial Differential Equations: Theory, Control and Approximation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/978-3-642-41401-5_14

zbMATH Keywords

finite element methodnonlinear eigenvalue problemdensity functional theoryelectronic structure calculationHartree-Fock modelKohn-Sham model\(h-P\) version

Mathematics Subject Classification ID

Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) PDEs in connection with quantum mechanics (35Q40) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)

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Cited in

(15)

• Exponential convergence in \(H^1\) of \textit{hp}-FEM for Gevrey regularity with isotropic singularities
• Finite element approach for density functional theory calculations on locally-refined meshes
• \({h-P}\) finite element approximation for full-potential electronic structure calculations
• Finite element approximations for Schrödinger equations with applications to electronic structure computations
• Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory
• Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
• Parallel mesh refinement of higher order finite elements for electronic structure calculations
• Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
• On stabilizing and accelerating SCF using ITP in solving Kohn-Sham equation
• Finite-element methods in electronic-structure theory
• A mortar spectral element method for full-potential electronic structure calculations
• An insufficient adequacy of node surfaces of multielectron wave functions in the Hartree-Fock approximation
• A discontinuous Galerkin scheme for full-potential electronic structure calculations
• Interpolation based local postprocessing for adaptive finite element approximations in electronic structure calculations
• FHI-gap: a \(GW\) code based on the all-electron augmented plane wave method

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