Large-scale ab initio simulations for periodic system
Large-scale ab initio simulations for periodic system
复制标题
周期系统的大规模从头算模拟
DOI：
10.1016/j.cpc.2018.07.009
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发表时间：
2018
影响因子：
6.3
通讯作者：
Ma Yanming
中科院分区：
文献类型：
--
作者：
Shao Xuecheng;Xu Qiang;Wang Sheng;Lv Jian;Wang Yanchao;Ma Yanming
在这篇手稿中，我们提出了新的能力和大规模并行计算机上的Orab初始轨道自由密度泛函理论软件（ATLAS）的实现。除了电子基态的能力，广泛的结构相关的功能，包括几何结构弛豫和分子动力学模拟已在新版本的ATLAS中实现。这些扩展的有效性进行评估，通过模拟纳米晶和温暖的致密铝。模拟结果与以前的实验和理论数据吻合良好，验证新的能力。此外，新版本的ATLAS利用大规模并行实现与消息传递接口显示出高效率，作为例证，它能够模拟一个系统包含400万个原子只需要不到1小时与2048个处理器。ATLAS软件包具有广泛的功能，可扩展的并行实现具有相当大的承诺，模拟大规模系统与数百万个原子。
In this manuscript, we present new capabilities and implementations on massively parallel computers of ourab initioorbital-free density functional theory software (ATLAS). In addition to the electronic ground-state capabilities, the extensive structure-related functionalities including geometrical structure relaxation and molecular dynamics simulation have been implemented in the new version of ATLAS. The effectiveness of these extensions is assessed through simulations of nanocrystalline and warm dense Al. The simulated results agree excellently with previous experimental and theoretical data, validating new capabilities. Furthermore, new version of ATLAS exploiting the massively parallel implementation with message passing interface shows high efficiency, as exemplified by its ability to simulate a system containing 4 million atoms only taking less than 1 h with 2048 processors. The scalable parallel implementation of the ATLAS package with extensive capabilities holds considerable promise for simulation of large-scale systems with millions of atoms.