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**Please describe what you would like the feature to accomplish.**
Currently, the open systems simulator supports discrete intrinsic operations such as `H`, `S`, or `T`, but does not yet support in…
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hello, I wish to build the SAD Guess independently in `psi4` without running any SCF calculation. is this possible?
I came across this page in the docs: https://psicode.org/psi4manual/master/api/ps…
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At the moment, `train` accepts a function `write_tensorboard(writer, loss, metrics, iteration)`, where metrics is returned from a custom loss function.
However, we might want to log non-training re…
atiyo updated
2 months ago
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# Abstract
Quantum chemistry using the Snake Algorithm. Snake algorithm was developed to interpret images. Once a minimum is found, the snake takes the shape of the function, extending and bending it…
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May the documentation add a link to an explicit listing of all the tags used?
At present, searching publications in JOSS allows the criteria title, language, author, tag. Inspired by Karl Voit's p…
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### What should we add?
The low rank representations of the quantum chemistry Hamiltonian (https://www.nature.com/articles/s41534-021-00416-z.pdf) are useful for time evolution as well as variation…
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lets use coq unimath to decribe a room design using sheaves of rings in analytical geometry
That sounds like a very challenging and interesting task. Coq is a proof assistant that allows you to wri…
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**Describe the feature you'd like**
Currently we support `DoubleExcitation` and `SingleExcitation`, which are spin-preserving (cannot move between different spin sectors). PennyLane's `qchem` support…
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# Abstract
![entanglement_with_atom](https://user-images.githubusercontent.com/44547826/69009836-d0bfcb80-099c-11ea-9914-f27b3d814c98.png)
Calculate entanglement entropies of orbitals and represent …
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Dear all,
Is there any plan to generate a Gallium pseudo potential with the 3d electrons in valence?
In many crystals (GaAs, GaN etc), these electrons have a significant relaxation.
I know this…