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

Vikram Gavini
University of Michigan

Electronic structure calculations, especially those using density functional theory (DFT), have been very useful in understanding and predicting a wide range of materials properties. The importance of DFT calculations to engineering and physical sciences is evident from the fact that ~20% of computational resources on some of the world’s largest public supercomputers are devoted to DFT calculations. Despite the wide adoption of DFT, the state-of-the-art implementations of DFT suffer from cell-size and geometry limitations, with the widely used codes in solid state physics being limited to periodic geometries and typical simulation domains containing a few hundred atoms.

This talk will present our recent advances towards the development of computational methods and numerical algorithms for conducting fast and accurate large-scale DFT calculations using adaptive finite-element discretization, which form the basis for the recently released DFT-FE open-source code ( The computational efficiency, scalability and performance of DFT-FE will be presented, which demonstrates a significant outperformance of widely used plane-wave DFT codes. Recent studies using DFT-FE on the energetics of dislocations in Mg, their interaction with solute atoms, and implications to c-axis ductility will be discussed.

Back to Workshop I: Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing