US-Australia Cooperative Research in the Development and Applications of New Methods in Quantum Chemistry

0237115戈登该奖项支持马克戈登教授和三名来自爱荷华州州立大学的研究生前往澳大利亚堪培拉，与澳大利亚国立大学的教师在计算量子化学方面进行合作。他们的澳大利亚主持人和合作者是化学研究学院的Michael柯林斯和Leo拉多姆教授以及计算机科学系的Alistair Rendell教授。每一个博士学生有不同的研究兴趣，并将与具有相似兴趣的不同主机工作。Netzloff女士将与柯林斯教授一起研究电子结构理论和动力学之间的界面。他们将把爱荷华州开发的多参考结构代码与ANU开发的势能表面构建程序联系起来，并将新的组合能力应用于重要分子系统的动力学研究。 Olson先生将与Rendell教授和ANU超级计算机中心的成员合作开发高性能电子结构代码，包括电子结构理论的可扩展和图形代码。Rintelman女士将与拉多姆教授和他的团队合作，在表面化学和溶剂化问题上实际实施多参考方法。这套研究解决了量子化学前沿的方法和理论问题，实验数据非常罕见，难以获得。改进的计算方法将增强量子化学解决重要技术和工业问题的能力。 与三位世界级科学家及其在ANU的研究小组的合作安排为三名美国研究生提供了出色的国际研究机会，其中两名是女性。

0237115GordonThis award supports Professor Mark Gordon and three graduate students from Iowa State University for travel to Canberra Australia to collaborate in computational quantum chemistry with faculty of the Australian National University. Their Australian hosts and collaborators are Professors Michael Collins and Leo Radom of the Research School of Chemistry and Professor Alistair Rendell of the Computer Science Department. Each of the Ph.D. students has distinct research interests and will work with a different host with similar interests. Ms. Netzloff will work with Professor Collins on the interface between electronic structure theory and dynamics. They will link the multi-reference structure code developed at Iowa State with the potential energy surface building program developed at ANU and applying the new combined capability to the study of the dynamics of important molecular systems. Mr. Olson will work with Professor Rendell and members of the ANU Supercomputer Center on the development of high performance electronic structure codes, including scalable and graphics code for electronic structure theory. Ms. Rintelman will work with Professor Radom and his group on practical implementation of multi-reference methods on problems in surface chemistry and solvation.This suite of research addresses methodological and theoretical problems at the cutting edge of quantum chemistry, where experimental data are extremely rare and difficult to obtain. The improved computational methods that result will enhance the power of quantum chemistry for addressing important technological and industrial problems. The collaborative arrangements with three world-class scientists and their research groups at ANU provide outstanding international research opportunities for three U.S. graduate students, two of them women.