MRI: Acquisition of a High Performance Computing Cluster for Undergraduate Chemistry Research and Teaching by the Midwest Undergraduate Computational Chemistry Consortium (MU3C)

由中西部本科计算化学联盟（MU3C）的高性能计算系统的收购将使本科生和他们的教师导师在不同的17所学院和大学使用计算化学，以提高我们对多个基本和应用现象的理解在个别原子和分子的属性方面。基础研究课题将推进环境化学的预测，反应机理的解释，新材料和新催化剂的设计，光谱和激发态动力学的理解，以及新的分子动力学方法的发展。在三年的资助期间，MU3C教师将培训140多名本科生进行计算化学研究，并在专业科学会议上交流他们的成果。超过5000名本科生将使用计算系统作为他们的一般，有机，无机，物理和生物化学研究的一部分。MU3C包括为大量第一代大学生服务的机构，有资格获得佩尔助学金的学生，该项目将提供40个新的基于CPU的计算节点和4个新的基于GPU的计算节点（32个GPU），结合40个现有的基于CPU的计算节点，以产生一个计算机集群，适合由MU3C的教师和本科生的协作团队进行的广泛的研究。新的基于CPU的计算节点将拥有256 GB的RAM，而现有的基于CPU的节点只有24 GB，能够实现各种要求苛刻的量子化学（QC）计算，而这些计算在当前的MU3C集群上无法执行。新的基于GPU的计算节点将取代现有的基于GPU的节点，因为它们的年龄，将很快无法运行当前版本的计算软件。现有的基于CPU的节点仍然适用于各种中等要求的QC计算。所有三种类型的计算节点的综合能力将提供足够的容量来支持不断增长的MU3C联盟，该联盟自上一次获得MRI奖项以来，研究小组的数量已经翻了一番。这些小组开展的研究项目将对上述若干领域作出贡献。例如，使用DLPNO-CCSD（T）和CASSCF/NEVPT理论的计算将有助于设计新的催化剂，其中昂贵的第二和第三行过渡金属被廉价的第一行过渡金属取代;使用EOM-CCSD（dT）理论的计算将模拟复杂的反应机理，以帮助预测大气过氧化物的演变;使用含时密度泛函理论的计算将有助于解释新的增强发光的？魔法大小量子点;使用蒙特卡罗方法的计算将有助于设计用于选择性捕获和封存大气CO2的新沸石材料。超过二十多个不同的项目将促进我们对化学的理解，同时为STEM领域的职业生涯做好准备。这个奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

The acquisition of a high-performance computing system by the Midwest Undergraduate Computational Chemistry Consortium (MU3C) will enable undergraduate students and their faculty mentors at a diverse set of 17 colleges and universities to use computational chemistry to advance our understanding of multiple basic and applied phenomena in terms of the properties of individual atoms and molecules. Fundamental research topics will advance prediction of environmental chemistry, explanation of reaction mechanisms, design of new materials and new catalysts, understanding of spectroscopy and excited state dynamics, and the development of new molecular dynamics methods. During the three years of the grant, MU3C faculty will train over 140 undergraduates to conduct computational chemistry research and to communicate their results at professional scientific conferences. Over 5000 undergraduates will use the computing system as part of their study of general, organic, inorganic, physical, and biological chemistry. MU3C includes institutions serving large numbers of first-generation college students, students eligible for Pell grants, and underrepresented minority students.The project will provide 40 new CPU-based compute nodes and four new GPU-based compute nodes (32 GPUs) combined with 40 existing CPU-based compute nodes to yield a computer cluster well-suited to the broad range of research undertaken by MU3C's collaborative teams of faculty and undergraduate students. The new CPU-based compute nodes will have 256 GB of RAM, compared to 24 GB in the existing CPU-based nodes, enabling a variety of demanding quantum chemical (QC) calculations that cannot be executed on the current MU3C cluster. The new GPU-based compute nodes will replace existing GPU-based nodes that, because of their age, will soon be unable to run current versions of computational software. The existing CPU-based nodes are still useful for a variety of modestly-demanding QC calculations. The combined power of all three types of compute nodes will provide enough capacity to support the growing MU3C consortium, which has doubled in the number of research groups since its last MRI award. The research projects undertaken by these groups will contribute to a number of fields as described above. For example, calculations using DLPNO-CCSD(T) and CASSCF/NEVPT theories will aid the design of new catalysts in which expensive 2nd and 3rd row transition metals are replaced by inexpensive 1st row transition metals; calculations using EOM-CCSD(dT) theories will model complex reaction mechanisms to aid prediction of the evolution of atmospheric peroxides; calculations using time-dependent density functional theory will help explain the novel enhanced luminescence of ?magic-sized? quantum dots; and calculations using Monte Carlo methods will aid the design of new zeolite materials for the selective capture and sequestration of atmospheric CO2. Over two dozen different projects will advance our understanding of chemistry while preparing a broad set of undergraduate students for careers in STEM fields.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.