QM/MM descriptions of solids with fragmentation

Program Code: 

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

Description of Work: 


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.
