Novel computational approach for electron-transport from first-principles

Accurate calculation of transport properties has so far proved challenging due to the difficulty of computing carrier relaxation times. Methods which explicitly include electron-phonon interactions, such as Electron-Phonon Wannier (EPW), yield high-quality predictions but are incredibly computationally expensive and therefore limited to systems with few electrons. Conversely, using the constant relaxation time approximation (CRTA), predictions are obtained quickly but can be unreliable.

We have developed a new framework for calculating the electronic transport properties of solid-state materials from first-principles. With performance close to that of EPW at a fraction of the computational cost, the technique is both accurate and amenable to high-throughput calculations. We demonstrate the speed and performance of the package by screening the Materials Project database for novel thermoelectric materials.