Acquisition of High-Impact Computational Resources for Cyber-Enabled Research and Education

获得化学研究仪器与设备协会颁发的奖项：多用户计划（CRIF:MU），弗吉尼亚理工学院和州立大学化学系将获得一个大型计算集群（96个节点），用于研究手性分子的减标电子结构模型、分子和材料性质的第一性原理预测、反应动力学的改进半经验哈密顿量、脂质双层膜的生物物理学以及与表面化学和催化有关的计算研究。一组快速、现代化的计算机工作站对于满足活跃的研究部门的计算需求至关重要。这样的“计算机网络”还可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持最先进的并行处理应用的研究。计算资源将允许研究、研究培训和研究拓展机会。

With this award from the Chemistry Research Instrumentation and Facilities: Multi User Program (CRIF:MU), the Department of Chemistry at the Virginia Polytechnic Institute and State University will acquire a large-scale computing cluster (96 nodes) for the study of reduced-scaling electronic structure models for chiral molecules, first-principle predictions for properties of molecules and materials, improved semiempirical Hamiltonians for reaction dynamics, biophysics of lipid bilayer membranes as well as computational studies related to surface chemistry and catalysis.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. The computing resource will permit research, research training, and research outreach opportunities.