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Published 20 hours ago • verified publisher icon Qiskit

Orbital Optimization VQE tutorial

Open Brogis1 opened this issue 4 years ago • 4 comments

Summary

Tutorial for the Orbital Optimization VQE (Hamiltonian basis optimization by orbital rotations added to usual VQE).

Details and comments

  • Notebook shows how to set-up a fast OOVQE calculation in the case of H2.
  • Also, the longer H4 calculation is performed that shows an improvement in absolute energy w.r.t. energy computed with standard VQE using paired UCCD ansatz.
  • Include @pbark as a Reviewer please.

Brogis1 avatar Dec 08 '20 09:12 Brogis1

The H4 cell takes longer than 3 minutes to execute, and is therefore raising an error.

nonhermitian avatar Dec 08 '20 10:12 nonhermitian

The H4 cell takes longer than 3 minutes to execute, and is therefore raising an error.

Thanks, I made it into commented code that the user can run for his/her interest. Hope this is fine. PS: also changed the kernelspec.

Brogis1 avatar Dec 08 '20 12:12 Brogis1

Hi @Brogis1, maybe help the optimizer with a good set off initial values for the optimization to speed it up instead of commenting this out.

pbark avatar Dec 08 '20 14:12 pbark

Hi @Brogis1, maybe help the optimizer with a good set off initial values for the optimization to speed it up instead of commenting this out.

Done. See the latest commit.

Brogis1 avatar Dec 08 '20 15:12 Brogis1

Hi, apologies that this never got merged :/

We're moving the qiskit-tutorials repository to live in Qiskit Terra (https://github.com/Qiskit/qiskit-tutorials/issues/1473), so this chemistry-specific tutorial no longer fits into this repository. Instead, it would belong in the Applications projects like Qiskit Nature, but I don't know which it would be? https://qiskit.org/ecosystem/

Eric-Arellano avatar Jul 11 '23 13:07 Eric-Arellano