Practical error bounds for properties in plane-wave electronic structure calculations

DOI10.1137/21M1456224zbMATH Open1501.35335arXiv2111.01470MaRDI QIDQ5043365FDOQ5043365

Authors: É. Cancès, Geneviève Dusson, Gaspard Kemlin, Antoine Levitt 

Publication date: 21 October 2022

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Abstract: We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an estimation of the error in terms of the residual of the solved equations, which is then efficiently approximated with computable terms. After providing coarse bounds based on an analysis of the inverse Jacobian, we improve on these bounds by solving a linear problem in a small dimension that involves a Schur complement. We numerically show how accurate these bounds are on a few representative materials, namely silicon, gallium arsenide and titanium dioxide.

Full work available at URL: https://arxiv.org/abs/2111.01470

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zbMATH Keywords

error boundsdensity functional theoryelectronic structure

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10) Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) PDEs in connection with quantum mechanics (35Q40) NLS equations (nonlinear Schrödinger equations) (35Q55) PDEs in connection with statistical mechanics (35Q82) Error bounds for boundary value problems involving PDEs (65N15) Atomic physics (81V45) Computational density functional analysis in statistical mechanics (82M36) PDEs in connection with semiconductor devices (35Q81) PDE constrained optimization (numerical aspects) (49M41)

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Cited In (3)

• Discretization error cancellation in electronic structure calculation: toward a quantitative study
• An overview of \textit{a posteriori} error estimation and post-processing methods for nonlinear eigenvalue problems
• An adaptive planewave method for electronic structure calculations

Uses Software

• ForwardDiff
• lobpcg.m
• DFTK

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