Generalized Regular k-point Grid Generation On The Fly
Abstract
In the DFT community, it is common practice to use regular k-point grids (Monkhorst-Pack, MP) for Brillioun zone integration. Recently Wisesa et. al.wisesa2016efficient and Morgan et. al.MORGAN2018424 demonstrated that generalized regular (GR) grids offer advantages over traditional MP grids. GR grids have not been widely adopted because one must search through a large number of candidate grids. This work describes an algorithm that can quickly search over GR grids for those that have the most uniform distribution of points and the best symmetry reduction. The grids are ~60% more efficient, on average, than MP grids and can now be generated on the fly in seconds.
Turn this paper into a lesson
ArcXiv compiles a structured reading guide from this paper's metadata: plain-English importance, contributions, prerequisite concepts, which sections to read first, flashcards, and a quiz. Grounded in the abstract, never invented.