Model chemical reaction with catalyst

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.

Ideally I would like to plot something like this

Could you give me a pointer or a paper on this :). Thank you

Hi @mchau, this is a very interesting question. Let me check with the team to see if there’s anything we can suggest here.

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Hi @mchau and thanks for using PennyLane!

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.