论文标题
SPARC：用于AB-Initio真实空间计算的仿真软件包
SPARC: Simulation Package for Ab-initio Real-space Calculations
论文作者
论文摘要
我们提出SPARC：用于AB-Initio真实空间计算的仿真软件包。 SPARC可以在静态和动态设置中对孤立系统（例如分子）以及晶体和表面等扩展系统进行Kohn-Sham密度功能理论计算。与最先进的PlaneWave代码相比，安装/使用并具有很高的竞争力，这表明在少数处理器上的性能以及随着处理器数量的增长而增加了优势。值得注意的是，SPARC将解决方案时间降低到几秒钟，用于具有$ \ MATHCAL {O}（100-500）$原子上的大型平行计算机上的$ \ MATHCAL {O}（O}（100-500）$原子，以较大的顺序均优于PlaneWave。
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces, in both static and dynamic settings. It is straightforward to install/use and highly competitive with state-of-the-art planewave codes, demonstrating comparable performance on a small number of processors and increasing advantages as the number of processors grows. Notably, SPARC brings solution times down to a few seconds for systems with $\mathcal{O}(100-500)$ atoms on large-scale parallel computers, outperforming planewave counterparts by an order of magnitude and more.
