Variational projector augmented-wave method: theoretical analysis and preliminary numerical results

DOI10.1007/S00211-019-01082-2MaRDI QIDQ2291721zbMATH OpenOpenAlexWikidataFDO

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

Publication date 31 January 2020

Published in Numerische Mathematik (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1711.06529

zbMATH Keywords

Kohn-Sham electronic structure computationsprojector augmented-wave (PAW) method

Mathematics Subject Classification ID

Estimates of eigenvalues in context of PDEs (35P15) NLS equations (nonlinear Schrödinger equations) (35Q55) Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Error bounds for boundary value problems involving PDEs (65N15) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45) Computational density functional analysis in statistical mechanics (82M36)

Abstract: In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of pseudo-potentials, the PAW (projector augmented-wave) method circumvents this issue by replacing the original eigenvalue problem by a new one with the same eigenvalues but smoother eigenvectors. Here a slightly different method, called VPAW (variational PAW), is proposed and analyzed. This new method allows for a better convergence with respect to the number of plane-waves. Some numerical tests on an idealized case corroborate this efficiency.

Recommendations

• Variational projector augmented-wave method
• Projector augmented-wave method: an analysis in a one-dimensional setting
• Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism
• Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
• An adaptive planewave method for electronic structure calculations

Cites work

• Discretization error cancellation in electronic structure calculation: toward a quantitative study
• Electron wavefunctions and densities for atoms
• Existence of a type of optimal norm-conserving pseudopotentials for Kohn-Sham models
• scientific article; zbMATH DE number 3464396 (Why is no real title available?)
• Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
• On the eigenfunctions of many-particle systems in quantum mechanics
• Sharp regularity results for Coulombic many-electron wave functions
• Variational projector augmented-wave method

Cited in

(5)

• Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics
• Variational projector augmented-wave method
• The augmented spherical wave method. A comprehensive treatment
• Projector augmented-wave method: an analysis in a one-dimensional setting
• An adaptive planewave method for electronic structure calculations

Describes a project that uses

Uses Software

• ABINIT

This page was built for publication: Variational projector augmented-wave method: theoretical analysis and preliminary numerical results

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2291721)