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

随着化学研究仪器和设施：多用户计划(CRIF：MU)的这一奖项，弗吉尼亚理工学院和州立大学的化学系将获得一个大规模计算集群(96个节点)，用于研究手性分子的缩减尺度电子结构模型、分子和材料性质的第一性原理预测、用于反应动力学的改进的半经验哈密顿方法、脂质双层膜的生物物理学以及与表面化学和催化剂相关的计算研究。这种“计算机网络”还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，并支持对最先进的并行处理应用程序的研究。计算资源将提供研究、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.