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

DOI10.1051/m2an/2019017zbMath1440.65164arXiv1712.04685OpenAlexW2979652885MaRDI QIDQ5110254

Mi-Song Dupuy

Publication date: 18 May 2020

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

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

zbMATH Keywords

eigenvalue problemerror analysiselectronic structure calculationsprojector augmented-wave method

Mathematics Subject Classification ID

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

Related Items

Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics ⋮ An Adaptive Planewave Method for Electronic Structure Calculations

Uses Software

• ABINIT
• AtomPAW

Cites Work

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