Research summary
Many natural processes and technologies that we rely on every day—from medical tools and therapies to clean energy storage and electronics—depend on the motions of atoms and molecules. In order to improve existing technologies, we need to learn how to better control and predict the behaviours of atoms and molecules. Molecular dynamics uses computer simulation to analyze their physical movements.
As Canada Research Chair in Quantum Molecular Dynamics, Dr. Pierre-Nicolas Roy is developing foundational theories and algorithmic tools to simulate the molecular dynamics of complex materials that are made up of nanoconfined molecules (those confined within extremely small spaces). He and his research team are building on past work on the tensor network representation of molecular assemblies and stochastic simulation methods to predict quantum dynamics. They are also addressing new problems related to clean energy storage and evaluating the use of molecular systems as quantum information devices.