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

Autor:	Tim Mueller, Pandu Wisesa, Kyle A. McGill
Rok vydání:	2016
Předmět:	Brillouin zone Computer science Informatics 0103 physical sciences Crystalline materials Benchmark (computing) 02 engineering and technology 021001 nanoscience & nanotechnology 010306 general physics 0210 nano-technology 01 natural sciences Computational science
Zdroj:	Physical Review B. 93
ISSN:	2469-9969 2469-9950
DOI:	10.1103/physrevb.93.155109
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2db7dd571e001949dad23d11faca0375 https://doi.org/10.1103/physrevb.93.155109 Zobrazit plný text záznamu