CRIF-MU: Acquisition of a Computer Cluster for Molecular Sciences

在化学研究仪器和设施：多用户计划(CRIF：MU)的支持下，圣地亚哥州立大学化学系将购买60台核心计算机集群和30台笔记本电脑。研究人员将使用这个计算集群来研究化学科学中的一些问题，并将其用于一个新的扩展计划，以覆盖高中地区。将研究的领域包括双功能催化、薄膜模型研究、突变体稳定性的分子动力学研究、大系统振动薛定谔方程的求解以及黑体辐射对原子跃迁频率的影响。在高中推广计划中，圣地亚哥州立大学的教职员工、本科生和研究生将使用分子建模和可视化软件协助高中的化学教学。计算机集群是一组相互连接的计算机，它们协同工作，实现比单独机器更强大的计算能力。这些团簇使解决计算化学中的复杂问题成为可能。这种计算通常与实验数据结合使用，使化学家能够生成许多类型复杂化学现象的虚拟图像。该奖项提供的计算基础设施将用于复杂的研究项目，并向学生介绍科学计算。

With support from the Chemistry Research Instrumentation and Facilities: Multiuser Program (CRIF:MU), the Department of Chemistry at San Diego State University will acquire a 60 core computer cluster and 30 laptop computers. The computing cluster will be used by researchers to study a number of problems in the chemical sciences and in a novel outreach program to area high schools. Research areas to be investigated include bi-functional catalysis, model studies of thin films, molecular dynamics investigations of the stability of mutants, solving the vibrational Schrödinger equation for large systems and the effect of black body radiation on atomic transition frequencies. In the high school outreach program, faculty, undergraduate and graduate students from San Diego State University will assist in chemistry instruction at the high schools using molecular modeling and visualization software.A computer cluster is a group of linked computers that work in concert to achieve vastly more computational power that the individual machines. These clusters make it possible to solve complex problems in computational chemistry. Such calculations, often used in conjunction with experimental data, allow chemists to generate virtual images of many types of complex chemical phenomena. The computational infrastructure made available by this award will be used in sophisticated research projects and to introduce students to scientific computing.