Developing Python framework for atomated GW-BSE calculations

We develop an open-source Python code for performing automated first-principles calculations within GW-BSE (Bethe-Salpeter) framework. GW-BSE framework is the state-of-the-art methodology to explore quasiparticle (QP) and excitonic properties using many body perturbation theory. GW-BSE framework is effective for overcoming bandgap underestimation issues of Density Functional Theory (DFT) and to obtain absorption spectra directly comparable with experimental observations. Our code is built upon open-source Python packages developed by the Materials Project, such as pymatgen, FireWorks, and atomate to achieve complete automation of the entire multi-step GW-BSE computational framework that requires several convergence parameters. Wannier90, a program for calculating maximally-localized Wannier functions (MLWF) has been used to perform the interpolation required to obtain quasiparticle bandstructure. We have used our code to create a database containing QP bandstructure and BSE absorption spectra of ~1000 materials with diverse chemical compositions.