通过AiiDAlab Quantum ESPRESSO应用程序使原子材料计算可以使用
Xing Wang1,2, Edan Bainglass1,2, Miki Bonacci1,2
1PSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
npj computational materials
|February 9, 2026
概括
本研究介绍了量子ESPRESSO应用程序,这是一个基于Web的平台,简化密度函数理论 (DFT) 材料科学计算. 它克服了常见的障碍,提高了先进计算方法的可访问性和可重复性.
科学领域:
- 计算材料科学科学 计算材料科学
- 量子力学就是量子力学.
- 软件工程 软件工程 软件工程
背景情况:
- 密度函数理论 (DFT) 是强大的,但由于复杂的设置和分析,在材料科学中未得到充分利用.
- 现有的DFT代码在安装,输入准备和高性能计算 (HPC) 集成方面存在挑战.
- 有限的可访问性阻碍了更广泛地采用先进的计算材料科学技术.
研究的目的:
- 开发一个直观的,基于Web的平台,简化了DFT的使用.
- 克服阻碍材料科学界采用DFT的共同障碍.
- 为了提高先进的DFT计算的可访问性和可重复性.
主要方法:
- 介绍了基于AiiDAlab平台构建的量子ESPRESSO应用程序.
- 实现一个模块化的输入-处理-输出 (IPO) 模型和基于插件的架构.
- 开发用户友好的图形界面,用于自动化DFT工作流程和结果可视化.
主要成果:
- 该应用程序提供预定义的计算协议和自动错误处理.
- 插件可以计算电子带结构,状态密度,声,光谱和DFT+U+V.
- 交互式可视化工具增强了对模拟结果的分析.
结论:
- 量子ESPRESSO应用程序显著降低了高级DFT计算的进入障碍.
- 它促进了FAIR (可查找,可访问,可互操作,可重复使用) 原则用于模拟,工作流程和分析.
- 该平台作为整合其他第一原则计算代码的一般模板.
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