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

DOI10.1007/s11401-013-0819-3zbMath1302.65255MaRDI 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 method; nonlinear eigenvalue problem; density functional theory; electronic structure calculation; Hartree-Fock model; Kohn-Sham model; \({h-P}\) version

Mathematics Subject Classification ID

35P30: Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs

81Q05: Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics

65N30: Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs

35Q40: PDEs in connection with quantum mechanics

65N25: Numerical methods for eigenvalue problems for boundary value problems involving PDEs

65T99: Numerical methods in Fourier analysis