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Pierre-Nicholas Roy

Professor, Chemistry; Computational Science Undergraduate Advisor; Canada Research Chair

Research interests: dynamics of complex molecular systems; Path Integral simulations of quantum fluids; development of semi-classical quantum dynamics approaches

Biography

Professor Pierre-Nicholas Roy is a current Canada Research Chair and previously was a University Research Chair. He received his Ph.D. from the Université de Montréal in 1997 and joined the University of Waterloo as a Professor in 2008.

Education

Ph.D., Theoretical Chemistry, Université de Montréal, 1997
M.Sc., Theoretical Chemistry, Université de Montréal, 1993
B.Sc., Chemistry, McGill University, 1990

Pierre-Nicholas Roy

Research

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

Publications

Recent publications include:

T. Zeng, G. Guillon, and P.-N. Roy, “Measuring the response of superfluid clusters in a quantum mechanical frame of reference”, to be submitted.
L. Wang, R,J, Le Roy, and P.-N. Roy, “Equation of State and A Priori Prediction of the Vibrational Matrix Shift of Solid para-H2”, to be submitted
K. P. Bishop and P.-N. Roy, “Free energy profiles of the water dimer using path integral umbrella sampling: method and assessment of the magnitude of quantum effects”, under revision
D. Iouchtchenko and P.-N. Roy, “Estimating ground state entanglement entropy using path integral molecular dynamics”, Recent Progress in Quantum Monte Carlo: ACS Symposium Series, in press
C. M. Herdman, P.-N. Roy, R. G. Melko, A. Del Maestro, “Spatial entanglement entropy in the ground state of the Lieb-Liniger model”, Phys. Rev. B 94, 064524 (2016). doi: 10.1103/PhysRevB. 94.064524
R. G. Melko, C. M. Herdman, D. Iouchtchenko, P.-N. Roy, and A Del Maestro, “Entangling qubit registers via many-body states of ultracold atoms”, Phys. Rev. A 93, 042336 (2016). doi: 10.1103/ PhysRevA.93.042336
T. Zeng, N. Blinov, G. Guillon, H. Li, K. Bishop, P.-N. Roy, “MoRiBS-PIMC: a program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo”, Comp. Phys. Comm. 204, 170–188 (2016).
M. Schmidt, J. M. Fernández, N. Faruk, M. Nooijen, R. J. Le Roy, J. H. Morilla, G. Tejeda, S. Montero, and P.-N. Roy, “Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues” J. Phys. Chem. A, DOI: 10.1021/acs.jpca.5b08852
K. P. Bishop, Nabil F. Faruk, Steve C. Constable, Pierre-Nicholas Roy, “OpenMM Accelerated MMTK”, Comp. Phys. Comm. 19, 203–208 (2015).
T. Zeng, H. Li, P.-N. Roy, “Perspective: quantum chemistry and path-integral Monte Carlo in of the study of microscopic superfluidity”, Int. J. Quantum Chem. 115, 535 (2015).
X.-L.Zhang, H. Li, R. J. Le Roy and P.-N. Roy, “"Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers”, Theo. Chem. Acc. 133, 1569 (2014). DOI:10.1007/ s00214-014-1568