Pierre-Nicholas Roy carries out research in theoretical chemistry. His research involves the development of new computational methods to simulate the dynamics of complex molecular systems. His interests encompass various levels of theory from classical molecular dynamics to extreme quantum mechanical situations.
Pierre-Nicholas holds the Canada Research Chair in Quantum Molecular Dynamics.
- Quantum Dynamics of Confined Molecules
- Quantum entanglement in atomic and molecular systems
- High performance computing
- Quantum nano-clusters
- Theoretical chemical physics
- Quantum dynamics
- Nano-scale superfluidity
Pierre-Nicholas Roy's research is aimed at the understanding of the dynamics of complex molecular systems. To this end, he is developing theoretical approaches and numerical algorithms for computer simulations. He is interested in various levels of theory from classical molecular dynamics and Monte Carlo approaches for the simulation of large biomolecular systems, to extreme quantum mechanical situations where both dispersion and quantum statistical effects have to be accounted for, such as in the case of quantum clusters and fluids. He is also developing semi-classical approaches for intermediate cases where a classical description fails but where an approximate quantum mechanical treatment is sufficient to capture the relevant phenomenology.
Current Research Topics include:
- Formal developments of the Feynman Path centroid approach for systems obeying Bose-Einstein statistics
- Path Integral simulations of quantum fluids
- Simulations of doped helium nano-droplets
- Exact Quantum Dynamics of weakly bound clusters
- Molecular Dynamics simulation of Protein-ligand systems in solution and in the gas phase
- Dynamics of hydrogen bonded complexes and proton transfer
- Development of semi-classical quantum dynamics approaches
Pierre-Nicholas Roy teaches both undergraduate and graduate courses. Recent course offerings have included Introductory Quantum Mechanics, Molecular Dynamics and its Applications, Statistical Mechanics & Kinetics, and Quantum Molecular Dynamics.
Recent publications include
- Zhang, Zhizhen, Pierre-Nicholas Roy, Hui Li, Maxim Avdeev, and Linda F. Nazar. "Coupled Cation–Anion Dynamics Enhances Cation Mobility in Room-Temperature Superionic Solid-State Electrolytes." Journal of the American Chemical Society 141, no. 49 (2019): 19360-19372.
- Li, Hui, Xiao-Long Zhang, Tao Zeng, Robert J. Le Roy, and Pierre-Nicholas Roy. "Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture." Physical review letters 123, no. 9 (2019): 093001.
- Ibrahim, Alexander, Lecheng Wang, Tom Halverson, Robert J. Le Roy, and Pierre-Nicholas Roy. "Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen." The Journal of Chemical Physics 151, no. 24 (2019): 244501.
- N. Raymond, D. Iouchtchenko, P.-N. Roy, and M. Nooijen, “A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems”, J. Chem. Phys. 148, 194110 (2018).
- D. Iouchtchenko and P.-N. Roy, “Ground states of linear rotor chains via the density matrix renormalization group”, J. Chem. Phys. 148, 134115 (2018).
- M.Schmidt and P.-N. Roy, “Path integral Molecular dynamic simulation of flexible molecular systems in their ground state: application to the water dimer”, J. Chem. Phys. 148, 124116 (2018)
- T Halverson, D. Iouchtchenko, and P.-N. Roy, “Quantifying entanglement of rotor chains using basis truncation: application to dipolar endofullerene peapods” J. Chem. Phys. 148, 074112 (2018).
- K. P. Bishop and P.-N. Roy, “Free energy calculations with post quantization restraints: binding free energy of the water dimer over a broad range of temperatures”, J. Chem. Phys., 148, 102303 (2018).
Awards and Distinctions
- Outstanding Performance Award, 2016
- Tier 1 Canada Research Chair in Quantum Molecular Dynamics, 2011 & 2016
- Professeur Invité, Université de Paris-Est, 2011
- University Research Chair, University of Waterloo, 2008
- Keith Laidler Award in Physical Chemistry, Canadian Society for Chemistry (For a distinguished contribution in the field of physical chemistry while working in Canada), 2007
- Selected to be featured as a Canadian Achiever in the Alberta Chemistry 20-30 textbook (Thomson-Nelson publishing, French language edition), 2007
- NSERC Accelerator Grant for Exceptional New Opportunity, 2004
- Award for Teaching Excellence, Chemistry Student Association, University of Alberta, 2004
- New opportunity Award, Canada Foundation for Innovation, 2001
- Research Innovation Award, Research Corporation, USA, 2000
University of Waterloo Affiliations
- Cross appointed to the Department of Physics and Astronomy
- Affiliate member of the Institute for Quantum Computing
- Affiliate member of the Perimeter Institute
Professional Associations and Service
- GWC2 Coordinating Committee, 2009-present
- Graduate Advisory Committee, 2009-present
- Co-chair of the NSERC Chemistry Evaluation Group 1504 (Discovery Grants), 2014-15
- Member of the NSERC Chemistry Evaluation Group 1504 (Discovery Grants), 2013-14
- President, Canadian Association of Theoretical Chemists, 2009-14
The following videos have featured Pierre-Nicholas Roy's research:
May 1, 2018: $900K in seed funding supports new quantum projects
December 5, 2016: Waterloo Science faculty highlighted at national funding announcement
January 29, 2016: Path Integrals and Quantum Dynamics
April 30, 2013: Dynamics of quantum rotors in complex environments
1997 Ph.D. Theoretical Chemistry, Université de Montréal, Montréal, QC
1993 M.Sc. Theoretical Chemistry, Université de Montréal, Montréal, QC
1990 B.Sc. Chemistry, McGill University, Montréal, QC