Pennylane has a nice demo to model chemical reaction (Modelling chemical reactions on a quantum computer | PennyLane Demos) but assumes that everything are reactants. What if there is catalyst involved in this? Then calculating the Hamiltonian of the catalyst seems wasteful because it doesn’t react.
It is correct that a catalyst remains unchanged after a chemical reaction is completed but it certainly affects the electronic structure of the reaction components including the transition state. So, when you simulate a chemical reaction that involves a catalyst, you should certainly include the catalyst in your simulation. That means that the correct Hamiltonian of your system is the one that includes the reaction components and the catalyst. Please also note that if your catalyst is large, your simulations will be very expensive. Please let us know if you have any other questions! Thanks.
