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.
