Phys. Rev. B 93, 155109 (2016) - Efficient generation of generalized Monkhorst-Pack grids through the use of informatics

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

Pandu Wisesa, Kyle A. McGill, and Tim Mueller

Phys. Rev. B 93, 155109 – Published 6 April 2016

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.

Received 24 November 2015

DOI:https://doi.org/10.1103/PhysRevB.93.155109

©2016 American Physical Society

Physics Subject Headings (PhySH)

Band gap Electronic structure

Density functional theory First-principles calculations

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Pandu Wisesa, Kyle A. McGill, and Tim Mueller^*

Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA

^*tmueller@jhu.edu

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Issue

Vol. 93, Iss. 15 — 15 April 2016

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