Practical Error Bounds for Properties in Plane-Wave Electronic Structure Calculations

DOI10.1137/21M1456224zbMath1501.35335arXiv2111.01470MaRDI QIDQ5043365

Eric Cancès, Gaspard Kemlin, Geneviève Dusson, Antoine Levitt

Publication date: 21 October 2022

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

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

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

Related Items (1)

An overview of \textit{a posteriori} error estimation and post-processing methods for nonlinear eigenvalue problems

Uses Software

• ForwardDiff
• lobpcg.m
• DFTK

Cites Work

• Unnamed Item
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• Numerical Verification Methods and Computer-Assisted Proofs for Partial Differential Equations
• Electronic Structure
• Convergence Analysis of Direct Minimization and Self-Consistent Iterations

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