Fast, Accurate and Large-scale Ab-initio Calculations for Materials Modeling

Explore a seminar on fast, accurate, and large-scale ab-initio calculations for materials modeling presented by Vikram Gavini from the University of Michigan. Delve into the world of electronic structure calculations, focusing on density functional theory (DFT) and its significant impact on understanding and predicting materials properties. Discover recent advances in computational methods and numerical algorithms for conducting large-scale DFT calculations using adaptive finite-element discretization. Learn about the DFT-FE open-source code, its implementation details including mixed precision algorithms and asynchronous computing, and how it outperforms widely used plane-wave DFT codes in terms of computational efficiency, scalability, and performance. Gain insights into overcoming cell-size and geometry limitations in current DFT implementations, potentially revolutionizing materials modeling capabilities.

FEM@LLNL | Fast, Accurate and Large-scale Ab-initio Calculations for Materials Modeling