SI2-SSI: Collaborative Research: A Robust High-Throughput Ab Initio Computation and Analysis Software Framework for Interface Materials Science

科学家们所称的“从头算”方法是从物理学基本定律中衍生出来的一套技术，只需最少的假设和近似，已经成为材料研究和设计中的关键工具。随着计算的进步和软件的创新，高通量从头计算的自动化尤其预示着各种材料的计算数据的爆炸性增长。然而，这些高吞吐量的努力仅限于特定的物业。相比之下，材料界面是材料科学和工程中发展最快的研究领域之一，在催化和电子等材料应用的许多领域显示出越来越大的相关性。该项目将开发一个软件框架，使新型高通量接口材料的研究和设计成为可能。开发的软件平台将通过包括界面材料的计算界面属性来扩展材料基因组。这种基于社区的软件可能成为材料基因组倡议的关键组成部分，不仅服务于大型和多样化的材料研究社区，而且服务于物理和化学社区。除了主要由首席调查员在其所在院校教授的现有和计划中的课程外，拟议的框架还将促进在其他院校对本科生和毕业生进行从头算方法的培训。该项目还将开展公众宣传活动，以提高对可持续软件开发对数据驱动的界面材料科学的重要性的认识。该项目将开发必要的工作流程管理、纠错方案和系统分析工具，以支持对包括异质结构和晶界在内的界面材料的热力学、动力学、扩散和电子性质的从头计算研究。它针对界面材料科学非常感兴趣的三个关键重点领域的开发努力：(I)表面和界面的从头算热力学；ii)材料界面处材料动力学和扩散的先进方法；以及iii)晶界结构构造和后期数据处理和分析的自动化算法。通过这样做，该项目将极大地扩展适用于高通量从头计算处理的界面材料特性套件，为材料研究和设计在广泛的技术应用中铺平道路，包括能源生成和储存、催化和电子产品。此外，通过与经典力学模拟程序的接口，该框架将弥合从头算方法和经典力场方法之间的差距，有望显著推动材料界面的高通量模拟。这一奖项由高级网络基础设施部颁发，由美国国家科学基金会数学和物理科学局(材料研究部和多学科活动办公室)联合支持。

A set of techniques scientists call "ab initio" methods, which are derived from the fundamental laws of physics with minimal assumptions and approximations, has become a critical tool in the study and design of materials. With computing advances and software innovations, the automation of high-throughput ab initio calculations has, in particular, heralded an explosion of computed data for a large variety of materials. However, these high-throughput efforts are limited to specific properties. In contrast, materials interfaces, one of the fastest growing research areas in materials science and engineering, are showing an increasing relevance in many areas of materials applications such as catalysis and electronics. This project will develop a software framework that enables novel high-throughput interface materials investigations and design. The developed software platform will expand the genome of materials by including the computed interfacial properties of interface materials. This community-based software can potentially become a critical component of the Materials Genome Initiative and serve not just the large and diverse materials research community, but also the physics and chemistry communities. Besides featuring heavily in existing and planned courses taught by the Principal Investigators in their home institutions, the proposed framework will facilitate the training of undergraduates and graduates in the ab initio methodologies in other institutions as well. This project will also conduct public outreach activities to increase awareness of the importance of sustainable software development for data-driven interface materials science. The project will develop necessary workflow management, error correction schemes, and systematic analysis tools to support ab initio studies of thermodynamics, kinetics, diffusion, and electronic property of interface materials including hetero-structures and grain boundary. It targets developmental efforts on three key focus areas of great interest to interface materials science: (i) Ab initio thermodynamics of surfaces and interfaces; ii) Advanced methods for materials kinetics and diffusion at materials interfaces; and iii) Automated algorithms for structural construction of grain boundary and post data-processing and analysis. In doing so, this project will greatly expand the suite of interfacial materials properties that are amenable to a high-throughput ab initio treatment, paving the way for materials investigations and design in a broad spectrum of technological applications, including energy generation and storage, catalysis and electronics. In addition, by interfacing with classical-mechanics simulation codes, this framework will bridge the gap between the ab initio and classical force-field approach, which is expected to significantly advance the high-throughput simulations of materials interfaces. This award by the Advanced Cyberinfrastructure Division is jointly supported by the NSF Directorate for Mathematical and Physical Sciences (Division of Materials Research and Office of Multidisciplinary Activities).