Quantum-classical modelling of reactions

School: Science

Program Code: 1871

Description of Work:

Many advances have been made recently in applying Gaussian basis functions in the modelling of the quantum nature of chemical reactions. A typical approach uses overlapping Gaussians that follow likely molecular trajectories as a basis set within which to solve the time dependent Schrödinger equation that describes the quantum behaviour of a molecular system that is undergoing a reaction.

While such approaches are very successful, the scaling of the computational expense as the number of atoms increases means that they cannot be applied to large systems. This project shall investigate mixed quantum-classical approaches, where only a subset of atoms are treated fully quantum mechanically with a Gaussian basis set, while parts of the system that don't exhibit strong quantum effects are treated classically. This keeps the computational expense down while still incorporating vibrational and thermal effects for the full system.

This project has potential to develop collaborative research with international partners. Suitable candidates will have some familiarity with physical/chemical and mathematical concepts, and engage in scientific programming.

Contact:

Terry Frankcombe t.frankcombe@adfa.edu.au