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

DOI10.1051/M2AN/2014052zbMath1330.65170OpenAlexW2054858917MaRDI QIDQ5254429

Huajie Chen, Reinhold Schneider

Publication date: 9 June 2015

Published in: ESAIM: Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1051/m2an/2014052

zbMATH Keywords

error estimatesnumerical exampleslinear eigenvalue problemelectronic structureground state solutionKohn-Sham equationsKohn-Sham density functional theorylinearized augmented plane wave

Mathematics Subject Classification ID

Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) Error bounds for boundary value problems involving PDEs (65N15) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25)

Related Items (11)

Characterization of image spaces of Riemann-Liouville fractional integral operators on Sobolev spaces \(W^{m,p} (\Omega)\) ⋮ Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics ⋮ Correction of high-order \(L_k\) approximation for subdiffusion ⋮ Convergence analysis of a LDG method for tempered fractional convection–diffusion equations ⋮ A discontinuous Galerkin scheme for full-potential electronic structure calculations ⋮ A Mortar Spectral Element Method for Full-Potential Electronic Structure Calculations ⋮ Variational projector augmented-wave method: theoretical analysis and preliminary numerical results ⋮ Two \(L1\) schemes on graded meshes for fractional Feynman-Kac equation ⋮ On substantial fractional difference operator ⋮ Discretization error cancellation in the plane-wave approximation of periodic Hamiltonians with Coulomb singularities ⋮ Fast and high-order accuracy numerical methods for time-dependent nonlocal problems in \(\mathbb{R}^2\)

Uses Software

• WIEN2k
• ABINIT
• FLEUR

Cites Work

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