Efficient generation of generalized Monkhorst-Pack grids through the use of informatics

Abstract

We present a method for rapidly generating efficient $k$-point grids for Brillouin zone integration by using a database of precalculated grids. Benchmark results on 102 randomly selected materials indicate that for well-converged calculations, the grids generated by our method have fewer than half as many irreducible $k$-points as Monkhorst-Pack grids generated using a more conventional method, significantly accelerating the calculation of properties of crystalline materials.