Acquisition of A High Performance Computing System

材料研究仪器项目的这一奖项允许圣母大学的科学和工程学院购买基于Linux的高性能计算集群，以增强科学计算设施(SCF)的计算资源。使用SCF的研究项目涵盖理论凝聚态物理、理论物理化学、理论和计算化学工程、理论天体物理和计算有机化学等领域的广泛学科。在这些领域内，既追求方法开发，也追求方法应用。特别是，将进行自组装量子点形成、膜中的传输过程、复杂系统中相平衡的模拟、相对论流体力学和恒星演化、工业化学过程的模拟以及用于分子计算的量子细胞自动机的模拟的机制研究。为此，我们将对该簇团进行蒙特卡罗、分子动力学、流体力学和从头算电子结构计算。近年来，计算方法的使用已成为科学和工程中不可缺少的工具。材料研究仪器计划的这一奖项支持圣母大学科学计算设施中的高性能计算集群，并将为化学、物理、化学工程和计算机科学领域的研究提供必要的资源。特别是，新设施将用于研究纳米科学和材料领域的新应用，使化学生产过程更安全和更高效，研究药物分子在细胞膜上的传输，以及中子星的研究。拟议的设施还将允许培训本科生和研究生以及博士后研究人员在各自领域应用高性能计算。

This award from the Instrumentation for Materials Research program allows the Colleges of Science and Engineering at the University of Notre Dame to purchase a LINUX-based High Performance Computing Cluster to enhance the computational resources in the Science Computing Facilities (SCF). The research programs using the SCF span a broad range of disciplines in the areas of theoretical condensed matter physics, theoretical physical chemistry, theoretical and computational chemical engineering, theoretical astrophysics and computational organic chemistry. Within these areas, both method development and applications are pursued. In particular, mechanistic studies of self-assembled quantum-dot formation, transport processes in membranes, simulation of phase equilibria in complex systems, relativistic hydrodynamics and stellar evolution, modeling of industrial chemical processes and the modeling of quantum cellular automata for molecular computing will be performed. For this purpose, Monte-Carlo, Molecular Dynamics, hydrodynamic and ab initio electronic structure calculation will be performed on the proposed cluster.The use of computational methods has become an indispensable tool in science and engineering during the last years. This award from the Instrumentation for Materials Research program supports to the high performance computing cluster in the Science Computing Facilities at the University of Notre Dame and will provide essential resources for research in the fields of chemistry, physics, chemical engineering, and computer sciences. In particular, the new facility will be used to investigate new application in the areas of nanoscience and materials, to make chemical production processes safer and more efficient, to study the transport of drug molecules across cell membranes, and the study of neutron stars. The proposed facility will also allow to train undergraduate and graduate students as well as postdoctoral researchers in the application of high-performance computing in their respective fields.