Canada Council Killam Research Fellow and Killam Chair in Computational Science, FRSC, FRS

The density-functional theory (DFT) of electronic structure is the most popular tool in computational chemistry today. Our research over the past two decades has demonstrated that density-functional theories can predict energies of molecules and chemical reactions with precision in the order of a few kcal/mol. As a result, quantum thermochemistry of high accuracy is possible throughout the periodic table with minimal computational effort. Our theories are widely used and are, in large part, responsible for the current popularity of DFT.

Furthermore, DFT is an ideal framework in which to carry out molecular orbital calculations without conventional LCAO basis sets. We have developed an entirely basis-set-free molecular orbital computational technology. We employ discrete numerical grids of several thousand points per atom on which numerical techniques such as integration quadrature, finite-differences, cubic spline interpolation, etc. are applied. This unique approach is under continuing development.