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Just full disclaimer: I am a first year physics graduate student with very little experience in physics research. I would like to write to develop a toy model to teach myself a bit about spin interactions between two copper ions with nuclear spin and electron spin.

I am wondering what resources, books, numerical recipes, papers, code, etc, should I be thinking about?

I know it's very open-ended. I just know that from first principles one should write the hamiltonian of said system. I also know this is a hard problem to try to compute so that's why I am here, to seek guidance.

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  • $\begingroup$ Why copper? Is there some reason that element is of interest? Since you want to include the nuclear spin, what isotope of copper do you want to use? $\endgroup$ – Ben Crowell Sep 11 at 23:08
  • $\begingroup$ Yes, why copper? Could you get the intuition you’re looking for with two hydrogen atoms? Maybe you could learn a lot from varying the spacing between the atoms, varying the strength of the various couplings, etc? $\endgroup$ – Ian Sep 12 at 4:38
  • $\begingroup$ You are right. I said Copper because that's the element my PI wants me to simulate. The goal would be measure the Energy, relaxation times, and their distribution to have an idea of what to expect when we conduct NMR experiments on that sample. But for the purposes of setting up this simulation, hydrogen will be fine. $\endgroup$ – Enrique Segura Sep 12 at 16:41

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