Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation

摘要

The Bethe-Salpeter equation is a widely used approach to describe optical excitations in bulk semiconductors. It leads to spectra that are in very good agreement with experiment, but the price to pay for such accuracy is a very high computational burden. One of the main bottlenecks is the large number of k points required to obtain converged spectra. In order to circumvent this problem we propose a strategy to solve the Bethe-Salpeter equation based on a double-grid technique coupled to a Wannier interpolation of the Kohn-Sham band structure. This strategy is then benchmarked for a particularly difficult case, the calculation of the absorption spectrum of GaAs, and for the well-studied case of Si. The considerable gains observed in these cases fully validate our approach, and open the way for the application of the Bethe-Salpeter equation to large and complex systems.