A robust, simple, and efficient convergence workflow for GW calculations

• Published in: npj computational materials Vol. 10; no. 1; pp. 135 - 9
• Main Authors: Großmann, Max, Grunert, Malte, Runge, Erich
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 27.06.2024; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/1034/1037; 639/301/1034/1038; Algorithms; Approximation; Characterization and Evaluation of Materials; Chemistry and Materials Science; Computational Intelligence; Convergence; Investigations; Materials Science; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Modeling and Industrial Mathematics; Optics; Parameterization; Plane waves; Robustness; Screening projects; Theoretical; Two dimensional materials; Workflow
• ISSN: 2057-3960; 2057-3960
• DOI: 10.1038/s41524-024-01311-9

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.