Tutorial on studying chemical reactions using VQE #261
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josh146
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ixfoduap
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Apr 28, 2021
ixfoduap
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Apr 29, 2021
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The overall content of the tutorial is great! It's very useful to finally have an explanation of how to build a PES and use it to study chemical reactions.
The actual execution needs more work, both on the text and code. I've left suggestions for improvements.
I still have to review from line 380 onwards
ixfoduap
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Apr 29, 2021
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In my opinion, the last part of the tutorial is the most important one, yet many of the crucial calculations are not being explicitly performed.
Remember, one of the main goals of a tutorial is to give readers a template of code that they can basically copy-paste to solve their own specific problems.
…into qchem_bond_dissociation * 'qchem_bond_dissociation' of github.com:PennyLaneAI/qml: Update tutorial_kernel_based_training.py allow for arbitrary number of layers in qaoa example (#260)
…ere - move text outside the code loop
ixfoduap
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May 7, 2021
JM suggests Co-authored-by: ixfoduap <40441298+ixfoduap@users.noreply.github.com>
Co-authored-by: ixfoduap <40441298+ixfoduap@users.noreply.github.com>
ixfoduap
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Jul 21, 2021
ixfoduap
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Jul 21, 2021
co9olguy
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Jul 23, 2021
co9olguy
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Jul 23, 2021
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A tutorial on to using Pennylane to study chemical reactions and constructing potential energy surfaces.
[ Work-In-Progress ]
Title: Studying Chemical reactions and constructing potential energy surfaces using VQE
Summary: A basic introduction on how to study chemical reactions using quantum computing algorithms such as VQE. We introduce the idea of potential energy surfaces (PES) and then show how to construct them for diatomic bond dissociations and a simple hydrogen exchange reaction. Finally, it is shown that useful reaction parameters such as activation energy barrier and rate constant could be calculated from the PES