• Corpus ID: 240419923

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

@article{Cancs2021PracticalEB,
  title={Practical error bounds for properties in plane-wave electronic structure calculations},
  author={{\'E}ric Canc{\`e}s and Genevi{\`e}ve Dusson and Gaspard Kemlin and Antoine Levitt},
  journal={ArXiv},
  year={2021},
  volume={abs/2111.01470}
}
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… 
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