Variational projector augmented-wave method

DOI10.1016/J.CRMA.2017.05.004MaRDI QIDQ2363529zbMATH OpenOpenAlexFDO

Authors É. Cancès, Mi-Song Dupuy, X. Blanc

Publication date 19 July 2017

Published in Comptes Rendus. Mathématique. Académie des Sciences, Paris (Search for Journal in Brave)

Copyright license Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Full work available at URL https://doi.org/10.1016/j.crma.2017.05.004

zbMATH Keywords

Kohn-Sham electronic structureplane wave expansionsmooth eigenvector

Mathematics Subject Classification ID

Asymptotic behavior of solutions to PDEs (35B40) Asymptotic expansions of solutions to PDEs (35C20) PDEs with low regular coefficients and/or low regular data (35R05) Atomic physics (81V45)

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Cites work

• Analysis of periodic Schrödinger operators: Regularity and approximation of eigenfunctions
• On the eigenfunctions of many-particle systems in quantum mechanics
• Sharp regularity results for Coulombic many-electron wave functions

Cited in

(7)

• Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics
• A discontinuous Galerkin scheme for full-potential electronic structure calculations
• Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
• Elimination of the linearization error and improved basis-set convergence within the FLAPW method
• Projector augmented-wave method: an analysis in a one-dimensional setting
• An adaptive planewave method for electronic structure calculations
• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions

Describes a project that uses

Uses Software

• ABINIT

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