ABINIT高通量第一性原理计算和数据管理集成框架的研发  

Development of ABINIT Integrated Framework of High-Throughput First Principle Computing and Data Management

作　　者：周嘉欣[1,2] 杨小渝 王宗国[1] 赵旭山 Zhou JiaXin;Yang Xiaoyu;Wang Zongguo;Zhao Xushan(Computer Network Information Center,Chinese Academy of Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing,100049,China)

机构地区：[1]中国科学院网络信息中心,北京100190 [2]中国科学院大学,北京100049

出　　处：《科研信息化技术与应用》2019年第1期48-58,共11页E-science Technology & Application

摘　　要：构建集成的高通量材料集成计算平台和材料数据库已成为加快新材料研发的重要基础性工作,高通量材料计算平台Mat Cloud提供了一个集成的材料自动流程计算框架,软件ABINIT被广泛应用于第一性原理计算研究中。本文基于Mat Cloud平台研发了ABINIT软件的集成框架,实现了应用ABINIT软件开展结构优化和能量计算的自动计算流程。本文还基于Mat Cloud平台开发了能够进行数据知识产权保护的Handle标识。以AlxZr1-x合金为例,对其二元能量相图进行了计算,取得了与实验相吻合的结果。Developing integrated high-throughput computational material platform and computational material database to accelerate the development of new materials has been become increasing important.Mat Cloud is a high-throughput computational materials platform and a software framework for high-throughput material automatic computation.The package ABINIT is widely used in the field of first principle calculations.In this paper,the ABINIT software integrated framework is developed based on Mat Cloud platform,and one data identification services,named as handle,is also developed to protect the data property rights.The phase diagram of Alx Zr1-x alloy is calculated to evaluate the results from this software framework,agreement results have been obtained by comparing with experiment.

关 键 词：第一性原理计算 高通量材料计算 材料性质计算 ABINIT软件集成 Handle标识 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]