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·戈登教授和来自爱荷华州立大学的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职员工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院的迈克尔·柯林斯教授和利奥·拉多姆教授，以及计算机科学系的阿利斯泰尔·伦德尔教授。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东道主一起工作。内兹洛夫女士将与柯林斯教授合作，研究电子结构理论与动力学之间的接口。他们将把爱荷华州立大学开发的多参考结构代码与ANU开发的势能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的电子结构代码，包括用于电子结构理论的可伸缩和图形代码。Rintelman女士将与Radom教授和他的团队合作，在表面化学和溶液中的问题上实施多参考方法。这套研究解决了量子化学前沿的方法学和理论问题，在这个领域，实验数据极其罕见，很难获得。由此产生的改进的计算方法将增强量子化学在解决重要技术和工业问题方面的能力。ANU与三名世界级科学家及其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.