| Autor: |
Großmann, Max, Grunert, Malte, Runge, Erich |
| Předmět: |
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| Zdroj: |
NPJ Computational Materials; 6/27/2024, Vol. 10 Issue 1, p1-9, 9p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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