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

For the full list of publications, see here.

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