Electronic Structure Reading Group: Practical Error Bounds for Properties in Plane-wave Electronic Structure Calculations

I will present the "Practical error bounds for properties in plane-wave electronic structure calculations" paper by Eric Cancès, Geneviève Dusson, Gaspard Kemlin, Antoine Levitt.

One of the approximations in plane wave DFT is the choice of a finite cutoff energy "Ecut" in the Fourier series expansion, leading to a so-called discretization error. This paper presents a practical estimate of this discretization error, and of the error on derived quantities of interest such as the interatomic forces.

Cancès, E., Dusson, G., Kemlin, G., & Levitt, A. (2022). Practical Error Bounds for Properties in Plane-Wave Electronic Structure Calculations. SIAM Journal on Scientific Computing, 44(5), B1312-B1340.
https://epubs.siam.org/doi/10.1137/21M1456224
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The electronic structure reading group brings together researchers and students interested in mathematical aspects of electronic structure problems and adjacent topics, including:

• Density Functional Theory
• Many-body Schrödinger equation for electrons
• Born-Oppenheimer Molecular Dynamics
• Numerical analysis and error control