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jarvist / Quante.jl

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
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Hartree-Fock as function minimization #6

Open mszep opened 5 years ago

mszep commented 5 years ago

Rather than jump straight to CI, maybe it's more interesting to explore lower-hanging fruit: The possibility of framing the Hartree-Fock approximation not as a matrix eigenvalue problem, but as a constrained minimization problem. Then we could potentially use autodifferentiation to speed up the optimization.

jarvist commented 5 years ago

Absolutely! I think a few Julians have already discussed this as a possibility.

The group of Aspuru-Guzik did this last year, implemented in Python. I'm not sure how far they went, I imagine they hit some limits in what you can do with the level of abstraction available. https://arxiv.org/abs/1711.08127 https://github.com/aspuru-guzik-group/DiffiQult

mszep commented 5 years ago

That's awesome! Definitely worth doing this first.