[WIP] DMET Demo #1330
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[WIP] DMET Demo #1330
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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! |
soranjh
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Mar 20, 2025
soranjh
reviewed
Mar 25, 2025
Co-authored-by: Soran Jahangiri <40344468+soranjh@users.noreply.github.com>
Co-authored-by: Soran Jahangiri <40344468+soranjh@users.noreply.github.com>
Co-authored-by: Soran Jahangiri <40344468+soranjh@users.noreply.github.com>
Co-authored-by: Soran Jahangiri <40344468+soranjh@users.noreply.github.com>
soranjh
reviewed
Apr 30, 2025
| print("embedding energy: ", energy_emb) | ||
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| ###################################################################### | ||
| # We can also get ground state energy for the system from this value by solving for the full system |
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Is this sentence still relevant? The energy obtained above is not the ground state energy of the whole system?
| # as done above in the self-consistency loop using solve_full_system function. | ||
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| ###################################################################### | ||
| # Conclusion |
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This section can be further improved, e.g., by adding:
- How DMET can be integrated in a quantum algorithm? What are the options and what are the pros and cons of each? Which option is recommended?
- What are the limitations of DMET?
- [this one is optional] How DMET helps with a more practical calculations, e.g., simulating a battery material or an inorganic complex of interest?
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Before submitting
Please complete the following checklist when submitting a PR:
Ensure that your tutorial executes correctly, and conforms to the
guidelines specified in the README.
Remember to do a grammar check of the content you include.
All tutorials conform to
PEP8 standards.
To auto format files, simply
pip install black, and thenrun
black -l 100 path/to/file.py.When all the above are checked, delete everything above the dashed
line and fill in the pull request template.
Title:
Density Matrix Embedding Theory (DMET) Demo
Summary:
This demo outlines the basics of density matrix embedding theory, and provides instructions on how to execute the method.
Relevant references:
Possible Drawbacks:
Related GitHub Issues:
If you are writing a demonstration, please answer these questions to facilitate the marketing process.
GOALS — Why are we working on this now?
Eg. Promote a new PL feature or show a PL implementation of a recent paper.
AUDIENCE — Who is this for?
Eg. Chemistry researchers, PL educators, beginners in quantum computing.
KEYWORDS — What words should be included in the marketing post?
Which of the following types of documentation is most similar to your file?
(more details here)