Stefan Knecht

turning a BD=5k or 18k MPS into a quantum circuit will be a task for a nice rainy day. 😅

My recommendation: read the paper, an excellent work marking IMHO another milestone for quantum chemistry, congratulations to all authors.

6/6
... this work gives us a compelling classical benchmark which will serve as excellent baseline for any quantum work.
Yet, world hunger won’t be solved by that work "just yet" but, and that’s the good news, it tells us more about the computational framework and vast(!) resources needed to do so.

5/6
To conclude:
No, FeMoCo hasn’t been solved yet in its entirety- certainly not in a way to have a full understanding of its spectroscopy and chemistry - but for its gold-standard active space model (basically most quantum computing works are referring to such one), ...

4/6
- electronic potentials for QM/MM molecular dynamics could eventually come from, for example, highly accurate Coupled Cluster calculations (likely needing to go beyond the golden standard CCSD(T)) in a suitable computational framework as outlined in the manuscript by Garnet Chan and co-workers.

3/6
- static picture (solving the electronic structure at a fixed geometry [nuclear configuration of the protein]) is only a start; the full potential/chemistry of FeMoCo can only be revealed and understood in a dynamical picture (requiring ab initio QM/MM molecular dynamics).

2/6
-dynamical correlation effects are important as are environment effects, so solving a suitable active space model alone as most quantum computing works probably told you constitutes the Holy Grail (aka solving world hunger), won’t do it; no surprise but I guess it had to be made clear!

1/6: My conclusions are basically boiling down to:

- by using a suitable computational framework (unrestricted formulation, etc), the low-lying states of FeMoCo can be described mainly by single-reference approaches since each low-lying state is single-configuration dominated

My recommendation: read the paper, an excellent work marking IMHO another milestone for quantum chemistry, congratulations to all authors.
To add to the cited post, the most important conclusions of the work are highlighted in the picture, a breakdown will be provided in the comments.