Collaborative Conference: NSF Summer School on Computational Modeling of Disordered Materials for Historically Black Colleges and Universities

该奖项为来自传统黑人学院和大学（HBCU）和少数族裔服务机构（MSI）的学生和教职员工提供了一个关于复杂材料计算建模的强化培训研讨会，重点是物理、化学和材料科学的基本概念。参与者将学习并运用各种现代结构建模技术和广泛使用的计算机模拟方法来理解和分析高度复杂和技术上重要的无序材料的特性。工作坊将采用讲座-实验室的方式，每次讲座之后都有动手计算的“实验室”练习，旨在说明讲座中的信息如何直接用于复杂材料的实际模拟。在实验室练习中要解决的主题是：原子长度尺度上的结构建模技术，结构特性分析，几何优化，电子和振动特性，以及不同类型无序材料的热力学特性。参与者还将了解材料建模中新兴的以数据为中心和机器学习技术的基础知识。讲习班将：(i)使学生接触到广泛的最先进的计算机模拟技术，并将这些技术应用于现实世界的问题；（ii）弥合本科和研究生水平的标准教学课程与即使在基础水平上实践计算材料科学所需的实际专门知识和知识之间的差距；（iii）发展hbcu与州立和私立大学之间的合作倡议，以启动复杂材料的计算建模研究。计划将提供为期六个月的工作坊后支援，让参加者在返回原院校后，可以发展可发表的小型研究计划。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

SUMMARYThis award supports an intensive training workshop for students and faculty members from Historically Black Colleges and Universities (HBCU) and Minority Serving Institutions (MSI) on computational modeling of complex materials, with an emphasis on the fundamental concepts of physics, chemistry and materials science. The participants will learn and employ a variety of modern structural modeling techniques and widely used computer simulation methodologies to understand and analyze the properties of highly complex and technologically important disordered materials. The workshop will adopt a lecture-laboratory approach, whereby each lecture is followed by hands-on computational "laboratory" exercises, aimed at illustrating how information from the lecture can be directly employed for practical simulations of complex materials. The topics to be addressed in the laboratory exercises are: structural modeling techniques on the length scale of atoms, analyses of structural properties, geometry optimization, electronic and vibrational properties, as well as thermodynamic properties of different types of disordered materials. The participants will also be introduced to the fundamentals of emerging data-centric and machine-learning techniques in materials modeling. The workshop will: (i) expose students to a wide range of state-of-the-art computer simulation techniques, and the applications of these techniques to real-world problems; (ii) bridge the gap between the standard teaching curriculum at the undergraduate and graduate levels and the actual expertise and knowledge that are needed for practicing computational materials science even at its basic level; (iii) develop collaborative initiatives between HBCUs and state-funded and private universities to initiate research in computational modeling of complex materials. The PIs will provide post-workshop support for a period of six months so that participants may develop small publishable research projects on their return to their home institutions.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.