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Periodic Calculation #988
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The The biggest question is probably how one can fit a relevant problem onto a quantum computer today. This will likely involve some sort of embedding scheme which requires an implementation in some code. Qiskit Nature (as mentioned above) does not provide a periodic embedding scheme at the time of writing. If PySCF has such an implementation, it may be possible to combine it with the new Qiskit Nature - PySCF Plugin. I have not looked for this myself but my best suggestion would be to check the PySCF code and then see if you can use the plugin which I linked above. If you do manage, please do let us know! If not, feel free to open a feature request for specific needs and then we will be happy to discuss. I will leave this open for now but will label it a discussion rather than feature request. For the latter one would need to formalize a lot more what the actual requirements are and potentially propose a specific embedding implementation to achieve this. |
I just saw this discussion and decided to give it a try. This is a minimal example for a Li bcc cell built from the pbc k-point tutorial here and the PySCF Plugin example.
This works, as in it will spit out a result, but it requires you to mix the PBC and molecule modules of PySCF. They have a page discussing this for post-HF models but not for mcscf so I'm unsure as to wether this is 100% correct. |
The electronic structure is used only till |
What should we add?
Can we do electronic structure for periodic calculations, such as silicon crystal, with the implemented PySCF driver in qiskit-nature? I know it can be done in PySCF. If so, any suggestions for the usage? Or any suggestion for implementation?
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