Genevieve Dusson - Error bounds for properties in planewave electronic structure calculations

May 6, 2022
Recorded 06 May 2022. Genevieve Dusson of the Université de Franche-Comté (Besançon), Laboratoire de Mathématiques, presents "Error bounds for properties in planewave electronic structure calculations" at IPAM's Large-Scale Certified Numerical Methods in Quantum Mechanics Workshop. Abstract: 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. Learn more online at: