The University of New Brunswick

Published purpose

The aim of the project is to develop a novel grid-based formalism for solving the Schrodinger equation of quantum chemistry on a digital quantum device, with potential extensions to other multivariate partial differential equations. A major focus of applications is the dynamics of strongly correlated molecular systems beyond the Born Oppenheimer approximation. Using the novel realspace qubit representation of the Hamiltonian, based on a quantum equivalent of mechanical binary odometer, variational and Hamiltonian simulation protocols can be developed in analogy with the Ritz-Galerkin formalism for the solution of partial differential equations on classical grids. Numerical simulations of the quantum dynamics of vibronically coupled systems will be benchmarked against classical simulations generated at NRC.