Canada is a noted leader in the field of computational chemistry. There are more than 70 professors researching theoretical and computational chemistry at Canadian universities. Canadian scientists pioneered many important subjects in computational chemistry.

Historic Canadian Achievements in Computational Chemistry

Researchers in Canada have made a number of important contributions to the field of computational chemistry. We describe some of the fields where a major impact has been made. Ref. 1 provides a more comprehensive review up to the year 2000.

  1. Boyd, R.J. 2000. The Development of Computational Chemistry in Canada, in Reviews in Computational Chemistry, Volume 15 (eds K. B. Lipkowitz and D. B. Boyd), John Wiley & Sons, Inc. 213-299.

Free Energy Methods

John Valeau of the University of Toronto led the development of enhanced sampling techniques that made it possible to efficiently calculate the relative free energy of two states. This method, known as Umbrella Sampling, remains one of the most widely used free energy methods. The paper where this method was first presented has been cited more than 2000 times [1]. The application of this method for the calculation of free energy profiles was popularized by Benoît Roux while at the Université de Montréal [2]. An alternative method for studying high free energy states using constrained dynamics [3] was developed at the University of Toronto by Ray Kapral. 

  1. Torrie, G.M., and J.P. Valleau. 1977. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling. J. Comput. Phys. 23:187–199.

  2. Roux, B. 1995. The calculation of the potential of mean force using computer simulations. Comput. Phys. Commun. 91:275–282.

  3. Carter, E.A., G. Ciccotti, J.T. Hynes, and R. Kapral. 1989. Constrained reaction coordinate dynamics for the simulation of rare events. Chem. Phys. Lett. 156:472–477.

Density Functional Theory

The advent of density functional theory (DFT) has allowed computation to be used to study in areas of chemistry ranging from orgametallic catalysis to electronic materials. University of Toronto alum Walter Kohn was a leading developer of this theory. His landmark paper with Pierre Hohenberg established key relationships between the electron density and the energy of electronic systems [1]. His work was recognized with a Nobel Prize in 1998. Early development of DFT was also pursued by Seymour H. Vosko in the Department of Physics at the University of Toronto. His work led to the some of the earliest practical density functionals [2].  In the 1980's, Canadian scientists Axel Becke and Dennis Salahub were leaders in transforming DFT into a practical tool for chemists [3,4] In 2015, Professor Becke was recognized with the $ 1 M Herzberg Medal for his work on DFT. Tom Ziegler, a researcher at the University of Calgary, was one of the earliest and most successful DFT practitioners, using this method study organometallic chemistry [5]. Professor Ziegler was a leading figure in the field until he passed away in 2015. Canada continues to be a leader in this field, with density functional theorists like Paul Ayers, Erin Johnson, Viktor Staroverov, and Yan Alexander Wang.

  1. Hohenberg, P., and W. Kohn. 1964. Inhomogeneous Electron Gas. Phys. Rev. 136:B864–B871.

  2. Vosko, S.H., L. Wilk, and M. Nusair. 1980. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can. J. Phys. 58:1200–1211.

  3. Becke, A.D. 1988. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A. 38:3098–3100.

  4. Jamorski, C., M.E. Casida, and D.R. Salahub. 1996. Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study. J. Chem. Phys. 104:5134–5147.

  5. Ziegler, T. 1991. Approximate density functional theory as a practical tool in molecular energetics and dynamics. Chem. Rev. 91:651–667.

Molecular Dynamics

Between 1968 and 1987, internationally-recognized theoretical chemist Michael L. Klein was a researcher in the Chemistry Division of the National Research Council (NRC) in Ottawa, Canada. His research laid the basis for modern practical molecular dynamics simulations of solids and liquids [1,2]. Some of the first methods to sample the canonical and isothermal-isbobaric ensembles using molecular dynamics were developed at the NRC. For instance, the Nosé thermostat, which is still widely used today, was developed by Shuichi Nosé while he was a researcher in the Chemistry Division at the National Research Council [3].

  1. Jorgensen, W.L., J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein. 1983. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79:926–935.

  2. Nosé, S., and M.L. Klein. 1983. Constant pressure molecular dynamics for molecular systems. Mol. Phys. 50:1055-1076.

  3. Nosé, S. 1984. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 81:511–519.

Computational Chemists in Canada

Today, most chemistry departments have at least one faculty member specializing in computation. Some departments, such as Calgary, Concordia, Memorial, and Waterloo, have chosen to specialize in this field by hiring a division of several researchers.

Universities