Automated high-throughput Wannierisation
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Published version
OA Location
Author(s)
Type
Journal Article
Abstract
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations. At the same time, high-throughput (HT) computational materials design is an emergent field that promises to accelerate reliable and cost-effective design and optimisation of new materials with target properties. The use of MLWFs in HT workflows has been hampered by the fact that generating MLWFs automatically and robustly without any user intervention and for arbitrary materials is, in general, very challenging. We address this problem directly by proposing a procedure for automatically generating MLWFs for HT frameworks. Our approach is based on the selected columns of the density matrix method and we present the details of its implementation in an AiiDA workflow. We apply our approach to a dataset of 200 bulk crystalline materials that span a wide structural and chemical space. We assess the quality of our MLWFs in terms of the accuracy of the band-structure interpolation that they provide as compared to the band-structure obtained via full first-principles calculations. Finally, we provide a downloadable virtual machine that can be used to reproduce the results of this paper, including all first-principles and atomistic simulations as well as the computational workflows.
Date Issued
2020-06-01
Date Acceptance
2020-03-18
Citation
npj Computational Materials, 2020, 6
ISSN
2057-3960
Publisher
Nature Research (part of Springer Nature)
Journal / Book Title
npj Computational Materials
Volume
6
Copyright Statement
© The Author(s) 2020. This article is licensed under a Creative CommonsAttribution 4.0 International License, which permits use, sharing,adaptation, distribution and reproduction in any medium or format, as long as you giveappropriate credit to the original author(s) and the source, provide a link to the CreativeCommons license, and indicate if changes were made. The images or other third partymaterial in this article are included in the article’s Creative Commons license, unlessindicated otherwise in a credit line to the material. If material is not included in thearticle’s Creative Commons license and your intended use is not permitted by statutoryregulation or exceeds the permitted use, you will need to obtain permission directlyfrom the copyright holder. To view a copy of this license, visithttp://creativecommons.org/licenses/by/4.0/.
Identifier
http://arxiv.org/abs/1909.00433v1
Subjects
physics.comp-ph
physics.comp-ph
cond-mat.mtrl-sci
Notes
25 pages, 15 figures, Supplemental material attached at the end of main manuscript
Publication Status
Published
Article Number
ARTN 66