Pierre-Nicholas Roy


Canada Research Chair in Quantum Molecular Dynamics

Tier 1 - 2017-11-01
Renewed: 2024-06-01
University of Waterloo
Natural Sciences and Engineering Research Council

(519) 888-4567 ext./poste 38640
pnroy@uwaterloo.ca

Research involves


Using quantum theory and computation to understand the behaviour of confined molecules

Research relevance


This research will lead to new simulation technologies for the discovery and design of novel and energy efficient quantum molecular materials

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.