h−P Finite Element Approximation for Full-Potential Electronic Structure Calculations

DOI10.1007/978-3-642-41401-5_14zbMath1318.65070OpenAlexW4252999985MaRDI QIDQ5261575

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

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On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation ⋮ Exponential convergence in \(H^1\) of \textit{hp}-FEM for Gevrey regularity with isotropic singularities

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