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.

基于平面波的代码中用于 GW 计算的稳健、简单且高效的收敛工作流程源自对 70 种半导体和绝缘固体（分为 60 种块体材料和 10 种二维材料）的不同数据集进行的 7000 多次 GW 计算。该工作流程可以显着加速材料筛选项目和高精度单系统研究。我们的方法基于两个主要结果： 在平面波基组中动态筛选库仑相互作用 W 的数值实现中，两个相互依赖的参数的收敛通过“先便宜，后昂贵”的坐标搜索来加速，该坐标搜索保持与最先进的收敛算法具有相同的精度，但收敛速度更快。此外，我们凭经验建立了 k 点网格和上述 W 参数化的实际独立性。将这两个结果合并到一个工作流程中可以显着加快收敛速度​​。