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

Iowa State University, Ames IA

Investigators

Abstract

0237115 Gordon This 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.