Acquisition of a Computer Cluster for Molecular and Materials Simulations

点击翻译按钮获取中文摘要

With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at the University of Pittsburgh will acquire a computer cluster for molecular and materials simulations. This equipment will enhance research in a number of areas including a) modeling of proton and electron localization in water clusters; b) electron transport through molecular "wires"; c) ion transport through biological channels; d) design of composite thin films with desired mechanical and optical properties; e) modeling of particulate transport; and f) design of novel membranes for carbon dioxide and hydrogen separation. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a wide number of areas, including biochemistry and materials science.