A robust, simple, and efficient convergence workflow for GW calculations
A robust, simple, and efficient convergence workflow for GW calculations in plane-wave-based codes is derived from more than 7000 GW calculations on a diverse dataset of 70 semiconducting and insulating solids divided into 60 bulk and 10 2D materials. The workflow can significantly accelerate materi...
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Published in | npj computational materials Vol. 10; no. 1; pp. 135 - 9 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
London
Nature Publishing Group UK
27.06.2024
Nature Publishing Group Nature Portfolio |
Subjects | |
Online Access | Get full text |
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Summary: | A robust, simple, and efficient convergence workflow for GW calculations in plane-wave-based codes is derived from more than 7000 GW calculations on a diverse dataset of 70 semiconducting and insulating solids divided into 60 bulk and 10 2D materials. The workflow can significantly accelerate material screening projects and high-precision single-system studies. Our method is based on two main results: The convergence of the two interdependent parameters in the numerical implementation of the dynamically screened Coulomb interaction
W
in a plane-wave basis set is accelerated by a
‘cheap first, expensive later’
coordinate search that maintains the same accuracy as a state-of-the-art convergence algorithm, but converges faster. In addition, we empirically establish the practical independence of the k-point grid and the aforementioned parameterization of
W
. Incorporating both results into one workflow dramatically speeds up convergence. |
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ISSN: | 2057-3960 2057-3960 |
DOI: | 10.1038/s41524-024-01311-9 |