Efficient and convergent first-principles chemical dynamics

This project will develop a new methodology for the simulation of all manner of chemical reactions using first principles quantum mechanics calculations. This new method will be used to solve a range of chemical dynamics problems including calculating gas phase reaction rates and branching fractions, photodissociation spectra and accurate anharmonic vibrational energy levels. These simulations lead to physical mechanistic insight, and thus to new chemistry. Notable features of the new method include much better scalability to large problems than existing methods, and practical, demonstrable convergence of the results to the exact answer, a feature missing in existing methods.