Eric Cances - Error estimators for Density-Functional Theory - IPAM at UCLA
Presenter
March 30, 2023
Abstract
Recorded 30 March 2023. Eric Cances of École Nationale des Ponts-et-Chaussées presents "Error estimators for Density-Functional Theory" at IPAM's Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing workshop.
Abstract: Kohn-Sham Density Functional Theory (DFT) is the most widely used electronic structure calculation method in quantum chemistry, solid state physics, and materials science. Since DFT calculations use about 15% of the total resources available in high-performance scientific computing centers, finding more efficient numerical methods for the Kohn-Sham model is of major interest. This requires a better understanding of the mathematical and numerical properties of the Kohn-Sham model. I will present some recent results in this direction, as well as some challenges.
Learn more online at: http://www.ipam.ucla.edu/programs/workshops/workshop-i-increasing-the-length-time-and-accuracy-of-materials-modeling-using-exascale-computing/