Virtual Talk: Error bounds for properties in planewave electronic structure calculations

Genevieve Dusson
Université de Franche-Comté (Besançon)
Laboratoire de Mathématiques

In this presentation, I will provide accurate and computable error bounds for quantities of interest in electronic structure calculations, focusing on the estimation of the error on the ground state density matrix and interatomic forces. The estimation is based on an analysis of the residual of the solved equations, which is efficiently approximated with computable terms. Numerical results will illustrate the accuracy of the bounds on a few materials systems examples.

Presentation (PDF File)

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