Optimizing the geometry of a reaction

PennyLane Help
1

I have created some of molecules and want to optimize their relative position. The brown elements are Fe, blue N, and white H

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The NH_2 would get adsorb to the surface of the Fe. I think my source for the geometry of the adsorbate and adsorbent is trustworthy enough, but having the difficulties moving NH_2 to Fe. Pennylane has a tutorial on a H molecule moves between two other H molecules and find the minimum <\mathscr{H}> but this has 6 degrees of freedom and I am not sure if iterating through the possible position and rotation is the best course of action

Now I plan to I am trying to

  1. evolve a Hamiltonian,
  2. apply that Hamiltonian on a state,
  3. apply a position operator on 2 to figure out the position of the particles.

It feels just a bit bare bone now, if it works at all. I appreciate any pointers :slight_smile:

2

Hi @mchau,

The molecule you’re looking at is very very large.

I don’t think quantum computing (with current known methods) will give you any good results. You can take a look at our demo on resource estimation to get a sense of the huge number of qubits that you would need.

Maybe there’s research looking at this specific molecule that you can look at. You can take a look in the arXiv to see if there’s anything specifically about this molecule.