Accurate and efficient protocols for high-throughput first-principles materia...

A major challenge in first-principles high-throughput materials simulations is automating the selection of parameters used by simulation codes in a way that robustly ensures...第一性原理高通量材料模拟中的一项核心挑战，在于如何实现模拟程序所需参数的自动化选取，且该选取方式能够稳健地确保……