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Automated high-throughput Wannierisation

Published version
Peer-reviewed

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Authors

Abstract

jats:titleAbstract</jats:title>jats:pMaximally-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.</jats:p>

Description

Funder: European Union's Horizon 2020 research and innovation program (project E-CAM). Grant agreement no. 676531


Funder: NCCR MARVEL of the Swiss National Science Foundation and the European Union’s Centre of Excellence MaX “Materials design at the Exascale”. Grant no. 824143

Keywords

3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences

Journal Title

npj Computational Materials

Conference Name

Journal ISSN

2057-3960
2057-3960

Volume Title

6

Publisher

Springer Science and Business Media LLC
Sponsorship
Thomas Young Centre (London Centre for the Theory and Simulation of Materials) (TYC-101, TYC-101)