Chemistry

The degree to which a CS&E Initiative would fit into the Chemistry departmental plan and priorities will depend strongly on the end focus of the Initiative. An Initiative directed more towards the computer science side of things, such that the main focus becomes the development of generic algorithms which are divorced from specific scientific applications will have virtually no overlap with our departmental plans and priorities (and for this reason we feel that creating a CS&E unit within Computer Science is risky, as it will likely direct the Initiative toward generic problems). If, however, the focus of the Initiative is on the development of discipline- and application-specific algorithmic and methodological improvements, with a strong effort to promote interdisciplinary fertilization of these ideas, then the Initiative will provide an excellent complement to the departmental plan and priorities. Indeed, research focused on the development of new computational methods for solving chemical problems is already a strength in our department (three faculty), and our departmental plan already calls for the hiring of one additional faculty member in this area. Additionally, two campus initiatives currently figuring prominently in the Chemistry Department's long-range hiring plans, the Structural Biology and the NEAT Initiatives, encompass the study of highly complex systems which are ripe for computational investigation, yet which are sufficiently challenging that solving them will require the creation of new computational methods and algorithms. The combination of the draw of the CS&E Initiative and CS&E FTEs could enable us to bring in senior CS&E-chemistry hires in either, or preferably, both of these two areas, making UC Davis a powerhouse in the development of computational methodologies for the study of complex systems. Finally, we note that CS&E hires tied to these campus initiatives will be able to foster both computational (with other CS&E faculty) and scientific (with experimental researchers also involved in these initiatives) collaborations. The Chemistry Department would be interested in hiring senior faculty members who combine computational algorithm development with a focus on solving specific scientific problems, especially those connected with the initiatives noted in the previous paragraph. A list of potential senior hires is: Ron Elber, Hebrew University of Jerusalem (global optimization and reaction path following in biomolecular systems); Jim Doll, Brown University (imaginary time path integral Monte Carlo methods); B. Monte Pettit, University of Houston (grand canonical molecular dynamics and new methods of analysis for biomolecular systems); Robert Wyatt, University of Texas (parallel computing and matrix decomposition methods for reactive scattering problems); William Swope, IBM Almaden Research Center (molecular dynamics algorithms for liquids); Garrison Sposito, UC Berkeley (computational methods for the study of soil minerals); Michael Treacy, NEC Princeton (computational methods for modeling complex crystalline frameworks); and Martin Head-Gordon, UC Berkeley (methods for reducing basis set scaling for large electronic structure problems). Chemistry foresees two main needs in the computational instruction of our undergraduate majors, neither of which can be accomplished with the currently available departmental resources (including FTEs, teaching release time for course development, computer hardware, and technical staff support for computing resources). First, all chemistry majors will need a great deal more exposure to a variety of commercially available chemical software packages in order to be competitive in tomorrow's job market. While we recognize that this is not, and should not be, the focus of the CS&E Initiative, we feel that joint CS&E-Chemistry FTE could contribute significantly to the development and instruction of commercial software-based laboratories and courses. Second, and more closely tied to the spirit of the CS&E Initiative, is the realization that the job opportunities for students with training in general scientific modeling are continually expanding. In particular, students with computational and modeling training in one scientific discipline are often hired to model problems in a related or different scientific discipline. Thus, we think it would be a great advantage to chemistry majors to provide them with the option to take advanced undergraduate coursework in general scientific modeling. We anticipate that this coursework would be taught by CS&E faculty and would include, after a foundation of basic programming skills, exercises in which the students develop programs designed to model and solve various scientific applications. To make these courses accessible to a broad range of undergraduates, they should include applications from a variety of disciplines, but these applications should require no more than the introductory coursework in those disciplines to be understood. Given the nature and depth of the Chemistry degree, a CS&E minor would have to require, at the very most, a maximum of six courses. Even this number of courses would most likely impact the time to degree for many chemistry majors and would not be particularly attractive. Since eliminating the requirements in the current Chemistry major is not a viable option (the only flexibility afforded by the ACS certification is in undergraduate research, which we strongly believe should not be replaced by CS&E or any other coursework), we suggest to consider the possibility of a combined Chemistry-CS&E major in which advanced CS&E coursework would replace some of the advanced Chemistry requirements, e.g., some of the advanced experimental laboratory courses. The Chemistry Department is not able to make a commitment of any resources to the CS&E Initiative at this time, in part because the focus of this Initiative is not yet crystallized.