Acquisition of A High Performance Computing System

University Of Notre Dame, Notre Dame IN

Investigators

Abstract

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.