Kartsev Alexey, Malkovsky Sergey, Chibisov Andrey
Computing Center of the Far Eastern Branch of the Russian Academy of Sciences, 680000 Khabarovsk, Russia.
Pacific National University, 680035 Khabarovsk, Russia.
Nanomaterials (Basel). 2021 Nov 5;11(11):2967. doi: 10.3390/nano11112967.
The acceleration of parallel high-throughput first-principle calculations in the context of 3D (three dimensional) periodic boundary conditions for low-dimensional systems, and particularly 2D materials, is an important issue for new material design. Where the scalability rapidly deflated due to the use of large void unit cells along with a significant number of atoms, which should mimic layered structures in the vacuum space. In this report, we explored the scalability and performance of the Quantum ESPRESSO package in the hybrid central processing unit - graphics processing unit (CPU-GPU) environment. The study carried out in the comparison to CPU-based systems for simulations of 2D magnets where significant improvement of computational speed was achieved based on the IBM ESSL SMP CUDA library. As an example of physics-related results, we have computed and discussed the ionicity-covalency and related ferro- (FM) and antiferro-magnetic (AFM) exchange competitions computed for some CrX3 compounds. Further, it has been demonstrated how this exchange interplay leads to high-order effects for the magnetism of the 1L-RuCl3 compound.
在三维（3D）周期性边界条件下，针对低维系统，特别是二维材料，加速并行高通量第一性原理计算，是新材料设计中的一个重要问题。由于使用了带有大量原子的大空洞晶胞来模拟真空空间中的层状结构，可扩展性迅速降低。在本报告中，我们探讨了量子浓缩咖啡软件包在混合中央处理器 - 图形处理器（CPU - GPU）环境中的可扩展性和性能。该研究与基于CPU的系统进行了比较，用于二维磁体的模拟，基于IBM ESSL SMP CUDA库实现了计算速度的显著提高。作为与物理相关结果的一个例子，我们计算并讨论了一些CrX3化合物的离子性 - 共价性以及相关的铁磁（FM）和反铁磁（AFM）交换竞争。此外，已经证明了这种交换相互作用如何导致单层RuCl3化合物磁性的高阶效应。
