Grant: Research Tools and Instruments - Category 1 (<$150,000)

The equipment requested in this application consists of a computer cluster to perform simulations in quantum molecular dynamics. The system is built from commodity hardware and offers a tremendous price/performance ratio. Computer simulations play an increasingly important role in the understanding of the structure and dynamics of physical systems and this role will certainly grow in importance in the future, as new methods, algorithms, theories and models are developed and refined. The tremendous advancements in the computational resources available to scientists (such as workstation clusters) now allow one to envisage simulations that seemed intractable in the recent past. One of the great challenges of theoretical chemistry is the study of quantum dynamics in systems containing a large number of atoms such as condensed phases, clusters, nano-structures and bio-molecules. The proposed research program encompasses various areas within the context of quantum molecular dynamics for systems of interest in physical chemistry, and the development of computational methodologies for large systems constitutes a very important focus of our efforts. In this vein, we plan to develop simulation methods needed for the investigation of the behaviour of molecular species embedded in superfluid helium and hydrogen, a fascinating state of matter. In this type of environment, some molecules undergo free rotation, even though they are trapped in a condensed phase. Other molecules will form self-assemblies that are not observed otherwise. The simulation of the quantum dynamics of helium will also be of interest in order to characterize the superfluid medium itself. The design of parallel computer software for these simulations will constitute an important aspect of the research program and the proposed equipment is essential for the achievement of this goal. Also note that both PIs haven not been granted Research Tool support from NSERC in several years and that the need to refresh our local computational infrastructure is indeed pressing.