Panorama

DFT is the workhorse of any modern computational materials, but it is limited by its implementation. Even with High-Performance-Computing centers, the ever-growing demands of materials science makes DFT calculations expensive (sometimes even prohibitely expensive).

I work with a technique called Wannierization that can be applied after an inexpensive DFT calculation, albeit not highly accurate, in order to reduce the complexity of any a posteriori calculation that requires higher accuracy (say interpolation, magnetic-force-theorem, etc.).

Wannierization in itself is an interesting problem, but the main goal of using such tools is to discover new materials with interesting magnetic behaviour (high-throughput searches).

Questions we want to answer