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

0237115gordon该奖项支持爱荷华州立大学的Mark Gordon教授和三名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。他们的澳大利亚东道主和合作者是化学研究学院的Michael Collins教授和Leo Radom教授以及计算机科学系的Alistair Rendell教授。每个博士生都有不同的研究兴趣，并将与具有相似兴趣的不同主持人一起工作。Netzloff女士将与Collins教授一起研究电子结构理论与动力学之间的界面。他们将把爱荷华州立大学开发的多参考结构代码与澳大利亚国立大学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动力学的研究。Olson先生将与Rendell教授和澳大利亚国立大学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Radom教授及其团队合作，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论和理论问题，实验数据极其罕见且难以获得。改进后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。与澳大利亚国立大学三位世界级科学家及其研究小组的合作安排为三位美国研究生提供了杰出的国际研究机会，其中两位是女性。

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.