Poster Open Access
Styers, John M.; Gamache, Robert
Robert-Bonamy formalism has long been employed in computational spectroscopy. As a method, it presents a fine balance between accuracy, and computational viability. While within the bounds of present-day computational resources, its calculations still constitute a significant amount of computational overhead. The vast majority of said computational demand, is in the computing of the resonance functions. Major aspects of the calculation of the resonance function are extremely repetitive in nature—presenting a problem which is almost “embarrassingly parallel” in nature. The computation of the resonance functions has been explicitly parallelized, resulting in an order of magnitude speed-up on local Macintosh machines—and multiple orders of magnitude speed-up on two Cray Supercomputers (Darter and MGHPCC). This will facilitate further scientific investigation.