Professor of Mechanical Engineering and Professor of Materials Science and Engineering, College of Engineering
The Computational Materials Physics group under the direction of Vikram Gavini focuses on developing computational frameworks and algorithms to enable large-scale ab-initio calculations for predictive materials simulations. The two main present thrusts of the group since 2020 are: (i) Developing fast and accurate large-scale density functional theory (DFT) calculations; (ii) Development of a computational framework for improving the accuracy of DFT calculations by improving the exchange-correlation description with an aim to advance the accuracy towards quantum accuracy. DFT-FE a massively parallel and GPU ported real-space DFT code based on finite-element discretization originated from this group. The group is focused on data-driven approaches to improve the exchange-correlation description in DFT as well as accelerate predictive atomistic calculations.