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ElectronicDensity enhancements #919

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mrossinek opened this issue Oct 27, 2022 · 0 comments
Open
3 of 5 tasks

ElectronicDensity enhancements #919

mrossinek opened this issue Oct 27, 2022 · 0 comments

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@mrossinek
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mrossinek commented Oct 27, 2022

What is the expected enhancement?

The new ElectronicDensity property is very naive in its current form. It was intended to be a starting point for further improvements, some ideas I will be listing below.

  • renormalization techniques based on expected quantities, for example particle number, spin, etc.
    • this may become particularly important once implementing algorithms iterating over the ElectronicDensity. The noise we incur when measuring these expectation values on a quantum device can hinder convergence of such algorithms significantly
  • symmetry-recovery (similar problem as in the above)
  • more initialization methods, for example:
    • based purely on number of spatial orbitals and particle number
    • ElectronicDensity.zero
    • ElectronicDensity.identity
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