\({h-P}\) finite element approximation for full-potential electronic structure calculations

DOI10.1007/s11401-013-0819-3zbMath1302.65255OpenAlexW1982017410MaRDI QIDQ2448455

Yvon Maday

Publication date: 30 April 2014

Published in: Chinese Annals of Mathematics. Series B (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s11401-013-0819-3

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) Numerical methods in Fourier analysis (65T99)

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