论文标题
FHI-AIMS代码：全电子，从头算材料模拟对Exascale的模拟
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
论文作者
论文摘要
FHI-AIMS是一个基于数字原子轨道（NAOS）的量子力学软件包，具有广泛的全电子电子结构计算和从头算分子动力学的功能。它还连接到用于多尺度和人工智能建模的工作流程。
FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab initio molecular dynamics. It also connects to workflows for multi-scale and artificial intelligence modeling.
