Purchase of a Computer Cluster for Computational Molecular and Materials Chemistry

在化学研究仪器和设施-多用户仪器获取（CRIF）计划的支持下，乔治亚理工学院化学和生物化学学院将购买一个用于计算分子和材料化学的计算机集群。研究项目涉及：(1)分子结构化学精确描述的新方法；（ii）键和非键相互作用的势能面；（iii）非平衡动力学在材料科学和化学生物学中的作用；（四）电子与光子学新型有机材料的理论设计；(v)阳离子诱导的激发态分子内质子转移的抑制，以帮助开发用于多光子显微镜的比例阳离子传感器；（六）基于共轭材料的可调谐光子晶体及分子间相互作用对共轭分子双光子吸收的影响。此外，一些本科院校的教师也可以使用这些资源。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。这些研究将对材料化学产生重大影响。

With support from the Chemistry Research Instrumentation and Facilities - Multiuser Instrument Acquisition (CRIF) Program, the School of Chemistry and Biochemistry at the Georgia Institute of Technology will purchase a computer cluster for computational molecular and materials chemistry. The research projects relate to:(i) new methods for chemical accuracy description of molecular structure; (ii) potential energy surfaces for bonded and nonbonded interactions; (iii) the role of nonequilibrium dynamics in materials science and chemical biology; (iv) the theoretical design of novel organic materials for electronics and photonics;(v) the cation-induced inhibition of excited-state intramolecular proton transfer to aid in the development of ratiometric cation sensors for multi-photon microscopy; and (vi) tunable photonic crystals based on conjugated materials and the effects of intermolecular interactions on two-photon absorption of conjugated molecules. In addition, faculty from a number of undergraduate institutions will have access to these resources. 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 materials chemistry.