qml
qml copied to clipboard
Add tutorial
Title: Find the first excitation energy of hydrogen molecule with VQD
Summary:
Relevant references:
Possible Drawbacks:
Related GitHub Issues:
If you are writing a demonstration, please answer these questions to facilitate the marketing process.
-
GOALS — Finding first excitation energy is necessary to model reaction
-
AUDIENCE — Chemistry researchers, beginners in quantum computing.
-
KEYWORDS — Quantum Chemistry
-
Which of the following types of documentation is most similar to your file? (more details here)
- [x] Tutorial
- [x] Demo
- [x] How-to
[sc-64060]
Hi can I get a thumbnail please :) Right now "/_static/large_demo_thumbnails/thumbnail_large_vqe_vqd.png
is copied from another one
Thank you for opening this pull request.
You can find the built site at this link.
Deployment Info:
- Pull Request ID:
1075
- Deployment SHA:
4c5d2110c2a24d6b2bcb24ead70eff385509decd
(TheDeployment SHA
refers to the latest commit hash the docs were built from)
Note: It may take several minutes for updates to this pull request to be reflected on the deployed site.
Hi can I get a thumbnail please :) Right now
"/_static/large_demo_thumbnails/thumbnail_large_vqe_vqd.png
is copied from another one
Sure, let's wait until the end for that
remember to click on re-request review once you have worked through all the changes 😄
Hi @KetpuntoG, I have two questions
- I realized that in the last cell, I am using the data from Wikipedia (https://en.wikipedia.org/wiki/Hydrogen, search for the word
1312.0 kJ/mol
), which is about H2 atom ionization energy (not excitation, still comparable). However, if I take a look at this paper, then excitation energy depends also on the distanceR
(I assume it is between the twoH
molecule). Do you happen to know a way to extract that distance in our current set up, or it should be a separate work. - Where can I see the compiling error? Github action (https://github.com/PennyLaneAI/qml/actions/runs/8873883902) says everything is ok, but some of the latex broke, and my name as an author doesn't appear. Error messages may help me debug this.
I also resolved most of the comments, but not all. Feel free to close comments / create a new ones :)
Hi @KetpuntoG, I have two questions
- I realized that in the last cell, I am using the data from Wikipedia (https://en.wikipedia.org/wiki/Hydrogen, search for the word
1312.0 kJ/mol
), which is about H2 atom ionization energy (not excitation, still comparable). However, if I take a look at this paper, then excitation energy depends also on the distanceR
(I assume it is between the twoH
molecule). Do you happen to know a way to extract that distance in our current set up, or it should be a separate work.- Where can I see the compiling error? Github action (https://github.com/PennyLaneAI/qml/actions/runs/8873883902) says everything is ok, but some of the latex broke, and my name as an author doesn't appear. Error messages may help me debug this.
I also resolved most of the comments, but not all. Feel free to close comments / create a new ones :)
Hi! When you create the molecule, you specify the distance as bond_length
.
On the other hand you can check the exact energy by h2.fci_energy
.
Your name will not appear yet because you are not in the database but don't worry about that.
To see the details of the error, there is a button to the right of the tests with a red cross that says "details"
I'm going to read the demo again :)
Please @minhtriet , do not make any changes to the demo today ⚒️
Please @minhtriet , do not make any changes to the demo today ⚒️
Hi, sorry. Shall I try to edit it again tmr? Am trying to make the citing work
Yes sorry, better tomorrow 💪 We are using to much Github resources and tomorrow we have the release