Quantum reaction rate theory

Program Code: 
1871
Contact: 

Terry Frankcombe (t.frankcombe@adfa.edu.au)

Description of Work: 

Quantum mechanics is the most accurate framework known for investigating and simulating chemical reactions, incorporating all significant physical effects in most cases. However, the practicality of using quantum mechanical descriptions of the dynamics of reactions is limited in practice by the computational cost of performing accurate quantum simulations.

Recent developments have increased the applicability of quantum simulations. In this project advanced quantum mechanical simulation techniques are to be combined with the latest developments in reaction rate theory in order to expand the applicability of quantum dynamics to chemical systems of unprecedented size.

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.