Bio: Theresa Windus is a professor of Chemistry at Iowa State University. She earned her Ph.D. from Iowa State University in 1993 and did post-doctoral research at Northwestern University. Theresa was also the Director of Computational Chemistry/Training at Ohio Supercomputer Center and the Computational Chemistry lead at the Wright Patterson Air Force Base Major Shared Resource Center. Most recently, she was the manager of the Molecular Science Software Group and the Visualization and User Services group in the Molecular Science Computing Facility in the Environmental Molecular Sciences Laboratory of Pacific Northwest National Laboratory.

The challenges of the exascale from the view of a molecular chemist

This talk will focus on the challenges that computational chemistry faces in taking the equations that model the very small (molecules and the reactions they undergo) to efficient and scalable implementations on the very large computers of today andtomorrow. In particular, how do we take advantage of the newest architectures while preparing for the next generation of computers? How do we increase programmer productivity while ensuring excellent performance, efficiency and portability across multiple platforms? How do we take advantage of the work of mathematicians, computer scientists and other computational scientists to enable our science, while ensuring maintainability and usability of the software? How do we ensure that the algorithms that we develop are making wise use of the computational resources? How do help the next generation of computational chemists to be ready for the complex computing environments that they will face? While not claiming to have answers to all (or any!) of these questions, we will explore some possible solutions and their implications as we go forward and face the current petascale and the future exascale challenges. These will be in the context of several Department of Energy funded computational chemistry Exascale Computing Projects (NWChemEx and GAMESS) and the NSF funded Molecular Sciences Software Institute.

Prof. Windus is being hosted by Prof. Geva (Chemistry). If you would like to meet with him Prof. Windus during her visit please email [email protected]