Projector augmented-wave method: an analysis in a one-dimensional setting

DOI10.1051/M2AN/2019017MaRDI QIDQ5110254zbMATH OpenOpenAlexFDO

Authors Mi-Song Dupuy

Publication date 18 May 2020

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

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://arxiv.org/abs/1712.04685

zbMATH Keywords

eigenvalue problemelectronic structure calculationserror analysisprojector augmented-wave method

Mathematics Subject Classification ID

Schrödinger operator, Schrödinger equation (35J10) Estimates of eigenvalues in context of PDEs (35P15) Error analysis and interval analysis (65G99) Error bounds for boundary value problems involving PDEs (65N15) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25)

Abstract: In this article, a numerical analysis of the projector augmented-wave (PAW) method is presented, restricted to the case of dimension one with Dirac potentials modeling the nuclei in a periodic setting. The PAW method is widely used in electronic ab initio calculations, in conjunction with pseudopotentials. It consists in replacing the original electronic Hamiltonian $H$ by a pseudo-Hamiltonian $H^{PAW}$ via the PAW transformation acting in balls around each nuclei. Formally, the new eigenvalue problem has the same eigenvalues as $H$ and smoother eigenfunctions. In practice, the pseudo-Hamiltonian $H^{PAW}$ has to be truncated, introducing an error that is rarely analyzed. In this paper, error estimates on the lowest PAW eigenvalue are proved for the one-dimensional periodic Schr"odinger operator with double Dirac potentials.

Recommendations

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

• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions
• Discretization error cancellation in electronic structure calculation: toward a quantitative study
• On the eigenfunctions of many-particle systems in quantum mechanics
• Variational projector augmented-wave method
• Variational projector augmented-wave method: theoretical analysis and preliminary numerical results

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: theoretical analysis and preliminary numerical results
• Variational projector augmented-wave method
• The augmented spherical wave method. A comprehensive treatment
• An adaptive planewave method for electronic structure calculations

Describes a project that uses

Uses Software

• AtomPAW
• ABINIT

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