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（first-principles）高通量材料模拟领域的一项重大挑战，在于实现模拟程序所用参数的自动化选取，且该选取方式可稳健确保……