Videos

Acceleration and extrapolation methods for density functional theory

July 26, 2023
Abstract
Over the course of the past few decades, electronic structure calculations based on density functional theory (DFT) have become a cornerstone of materials research by virtue of the predictive power and fundamental insights they provide. The widespread use of the methodology can be attributed to its generality, simplicity, and high accuracy-to-cost ratio relative to other such ab initio approaches. However, while less expensive than wavefunction based methods, the solution of the DFT problem remains a formidable task. In this talk, the speaker will discuss various acceleration and extrapolation methods for reducing the time to solution in DFT simulations.