Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics

DOI10.1016/j.jcp.2021.110510OpenAlexW3004075730MaRDI QIDQ2131014

Mi-Song Dupuy

Publication date: 25 April 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2002.00512

zbMATH Keywords

error analysisweighted Sobolev spaceeigenvalue problemsspectral method

Mathematics Subject Classification ID

Spectral theory and eigenvalue problems for partial differential equations (35Pxx) Numerical methods for partial differential equations, boundary value problems (65Nxx) General mathematical topics and methods in quantum theory (81Qxx)

Uses Software

• ABINIT
• Julia

Cites Work

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• Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
• Analysis of periodic Schrödinger operators: Regularity and approximation of eigenfunctions
• Wave Functions in a Periodic Potential
• On the thermodynamic limit for Hartree-Fock type models

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