SI2-SSE: Software for Semiconductor and Electrochemical Interfaces (SSEI)

当考虑到诸如微电子、化学、能源和生物医学等关键工业领域时，材料界面的重要性是显而易见的。界面和表面通常控制着材料的性质，界面结构和化学是材料合成和功能化中最重要但又最不为人所知的方面之一。材料界面种类繁多，从半导体异质结构中的固/固界面到电化学和生物材料中的固/液界面，以及化学气相沉积和独立2D材料中的固/气相界面。尽管它们的多样性，所有的接口都为计算研究提出了一套共同的挑战。该项目将开发一个可持续的软件包，能够在各种环境中从头开始模拟材料接口，通过增加功能和提高性能来扩展当前的艺术状态。这些软件工具将影响新材料的开发和设计，在催化、电化学、电池技术和电子设备等领域广泛造福社会。该项目的目标是为半导体和电化学界面（SSEI）开发一个全面和可持续的软件，提供各种连续介质模型，并将它们与从头开始模拟相结合。SSEI包将能够高效准确地描述各种材料界面，这些界面对于能源技术、腐蚀研究、电子设备和2D材料的应用非常重要。SSEI基于PI开发的VASPsol模块，并将主要作为VASP的模块直接使用。为了将来将软件扩展到其他DFT代码，该计划将提供一个可移植的软件界面和详细的文档。软件设计目标是将SSEI发展成为(i)可持续的科学工具，（ii）将其功能显著扩展到非线性模型和任意静电边界条件，以及（iii）提高其性能。这些互补的目标将通过扩展开发人员和用户基础，过渡到可移植软件接口和数据结构，以及增加功能和性能增强的模块化算法来实现。所有的开发都将广泛使用面向对象的编程原则和软件设计模式，以加快开发过程并提高可维护性。SSEI包为材料界面提供了预测工具，这些工具有可能改变从头算方法的使用，从而提高我们的基础知识，并能够设计和优化材料界面，以获得更好的催化剂、电池电极、电子结和耐腐蚀性。该项目由计算机和信息科学与工程理事会的高级网络基础设施办公室以及数学和物理科学理事会的材料研究部提供支持。

The importance of materials interfaces is apparent when considering key industrial segments such as the microelectronics, chemical, energy, and biomedical industries. Interfaces and surfaces often control the properties of materials and the interface structure and chemistry are one of the most important, yet least understood, aspects of materials synthesis and functionalization. Materials interfaces come in a broad variety, ranging from solid/solid interfaces in semiconductor hetero-structures to solid/liquid interfaces in electrochemistry and biomaterials, and solid/vapor interfaces in chemical vapor deposition and free-standing 2D materials. Despite their diversity, all interfaces present a common set of challenges for computational studies. This project will develop a sustainable software package that enables ab initio simulations of materials interfaces in various environments that extends the current state of the art by adding functionality and increasing performance. The software tools will impact the development and the design of novel materials that broadly benefit society in the fields of catalysis, electrochemistry, battery technologies, and electronic devices.The goal of this project is to develop a comprehensive and sustainable Software for Semiconductor and Electrochemical Interfaces (SSEI) that provides various continuum models and couples them to ab initio simulations. The SSEI package will enable an efficient and accurate description of a wide variety of materials interfaces that are important for application in energy technologies, corrosion research, electronic devices, and 2D materials. The SSEI is based on the VASPsol module developed by the PI and will be developed primarily for direct use as a module in VASP. For future extension of the software to other DFT codes, the project will provide a portable software interface and detailed documentation. The software design goals are to develop SSEI into (i) a sustainable scientific tool, (ii) significantly extend its functionality to nonlinear models and arbitrary electrostatic boundary conditions, and (iii) increase its performance. These complementary goals will be achieved through an expansion of the developer and user base, a transition to portable software interfaces and data structures, and the addition of modular algorithms for functionality and performance enhancements. All developments will make extensive use of object-oriented programming principles and software design patterns to speed up the development process and aid maintainability. The SSEI package provides the predictive tools for materials interfaces that have the potential to transform the use of ab initio methods to advance our fundamental knowledge and enable the design and optimization of materials interfaces for better catalysts, battery electrodes, electronic junctions, and corrosion resistance.This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer and Information Science and Engineering and the Division of Materials Research in the Directorate of Mathematical and Physical Sciences.