QM/MM descriptions of solids with fragmentation

Program Code: 

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

Description of Work: 

Gas-surface chemistry is vital to the functioning of technological society.  Reactions occurring on and with surfaces are pervasive in virtually all technological and industrial activities.  Being able to predict and thus engineer reactions at surfaces has profound importance to modern society, with applications from designing new heterogeneous catalysts for industrial processes to predicting the performance of space vehicles.

We have been developing molecular fragmentation methods to accurately simulate processes occurring on the surfaces of semiconducting and insulating materials. Incorporating thermal motion of the atoms of the solid material is very important for accurate modelling, but very computationally expensive. This project shall implement and apply a mixed quantum chemistry/model potential approach, in which a bath of thermal motion surrounds a small region where the chemistry is important, which is described using embedded quantum chemistry methods.

Suitable candidates will have some familiarity with physical/chemical and mathematical concepts, and engage in scientific programming.