Demo: Simulating Singlet Fission Dynamics with Tensor Networks - #1828
Demo: Simulating Singlet Fission Dynamics with Tensor Networks#1828stephendiadamo wants to merge 39 commits into
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Simulates the vibronic dynamics quantum algorithm from arXiv:2411.13669 using GPU-accelerated MPS tensor networks via PennyLane and Maestro. - 60-qubit, 19-mode anthracene dimer singlet fission simulation - Bond dimension convergence analysis (chi=32-256) - CPU vs GPU benchmarks (up to 6.2x speedup on A100) - Full population dynamics at chi=256 Co-authored with Xanadu. Notebook included for collaborative editing.
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👋 Hey, looks like you've updated some demos! 🐘 Don't forget to update the Please hide this comment once the field(s) are updated. Thanks! |
| # 3. A **backward half-step** of potential + coupling (reversed) | ||
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| from vibronic_utils import load_hamiltonian, build_pauli_hamiltonian, DATA_FILE |
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Hi @stephendiadamo ! I'm excited to see your demo! The demo cannot build because the vibronic_utils package is not defined. If it's a new external package on PyPI, then update the requirements.in file with that package.
However, if vibronics_util is a local module that was not included here, but would ordinarily reside alongside demo.py, please copy the module into the demo itself. We want demos to be self-contained code-wise. Can a PennyLane method do what you want?
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Hello, thank you. I've made a push to put all the code in the demo.py file now. I also had to update a data source.
Your preview is ready 🎉!You can view your changes here
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Hi @stephendiadamo ! We didn't realise how many lines of code were in vibronics_util, but copy-and-pasting its contents into the demo is perhaps distracting the reader from the core story that you are presenting. We had an internal discussion about what to do. We don't normally do this, but in this case, we think that having vibronics_util.py as a separate file in your demo subdirectory and have some language in the demo pointing the reader to check out the GitHub to access vibronics_util.py if they're interested would be the best path forwards. The demo would do as you did before, which is bring methods from vibronics_util. I will spend some time doing so today and I would appreciate you checking if the split I made was correct. |
We will add the GitHub link later.
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Hi @stephendiadamo , I've separated demo.py from the utility functions as mentioned above. I also made sure the images actually render. The demo works! Please do check if the demo is as you expected now that I have extracted the same utility methods. Thanks! |
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Thank you! I read it over and it looks great. |
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Thanks @stephendiadamo ! |
drdren
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Hi @stephendiadamo , thank you so much for the latest updates! The demo is really taking shape, and I know the community is going to love learning from this. I’ve left a few notes on this latest round. I've also cc'd @CatalinaAlbornoz so she can give it a look soon for some additional feedback. Thank you again for all your continued hard work and patience on this!
Co-authored-by: drdren <104710745+drdren@users.noreply.github.com>
Co-authored-by: drdren <104710745+drdren@users.noreply.github.com>
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I will also work with you to create a thumbnail for this demo, @stephendiadamo . We can have our illustrator create it in the PennyLane style. I wanted to firstly ask: Do you have any particular ideas already, or any must-have elements? If not, then we can brainstorm. Thanks! |
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If a GPU and tensor network can be visualized that could be nice. Maybe the physics + the computational representation can be visualized somehow. |
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Thanks @stephendiadamo , how about a photon coming in that splits into two (singlet fission) at the end of an MPS chain? The MPS chain can start from this fission and end at a GPU. |
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@drdren Nice, that sounds good! |
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Hi @stephendiadamo , I did whip up a simple concept (see attached image), but our illustrator said that it's trying to convey too much simultaneously. Our thumbnails, as you can see from https://pennylane.ai/demonstrations, are very small, so they can only convey one idea. I think there are 3 stories we can use a thumbnail to playfully tell:
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GPUs + Qoro accelerate simulations (A rocket [maybe with the Qoro logo or a GPU] taking off with a MPS chain below. PS: This may be still too complex) This one seems the best to me, but I'm OK with anything really |
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Thanks @stephendiadamo ! I whipped up a sketch involving a rocket. Our illustrator says that the GPU can be on the rocket. Maybe we can put the Qoro logo on it, depending on the space. We may make the MPS chain shorter and it's possible the overall picture below may be rotated clockwise by 90 degrees to become a thumbnail. I would appreciate any feedback! 
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Looks good! Our logo on the rocket would be great. |
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Thanks @stephendiadamo ! If it becomes the case that we cannot fit both the GPU pictogram and the Qoro logo, which would you prefer be on the rocket? |
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The logo would be better I'd say. |
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Thanks @stephendiadamo , I know you mentioned it implicitly in our conversation, but I now need an explicit approval for us to redraw the Qoro logo in the PennyLane style. So, formally: Do we have your approval to draw the Qoro logo in the PennyLane style for the thumbnail of this current demo that we are working on? |
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Yes, you have my approval |
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Fantastic! Thank you so much @stephendiadamo ! I will get the ball rolling on this thumbnail with the Qoro logo below (do you prefer a different version?). Meanwhile, a technical review will be underway, overseen by @CatalinaAlbornoz ! 
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Ok sounds good. There was one made in the past when we submitted the device. Maybe it's still around... I had a copy but I will have to find it The logo is fine though, in any case |
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@drdren we already have the PennyLane version of the Qoro logo. I'll send it to you. |
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Hi @stephendiadamo, our team should be able to review next week or the week after. |
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Hi @stephendiadamo, our reviewer for your demo will need one or two extra weeks. I expect that the review should be done by the last week of August. We'll keep you updated. Thank you for your patience. |
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Hi @stephendiadamo , our illustrator whipped up a thumbnail as per our discussion. Do you have any feedback? |
…hat was actually simulated
3 participants
Summary
Simulates the vibronic dynamics quantum algorithm from arXiv:2411.13669 using GPU-accelerated MPS tensor networks via PennyLane and Maestro.
What this demo covers
Files
demo.py— template placeholder (content in notebook)blog.ipynb— full demo as Jupyter notebook for collaborative editingmetadata.json— demo metadatarequirements.in— pennylane-maestro dependency_static/demonstration_assets/singlet_fission_tensor_networks/Notes
A joint demo by Qoro Quantum and Xanadu