Molecular Quantum Circuit Design

Talk I gave at the Integrating Quantum Computers into Condensed Matter Simulations mini-symposium at the CMD29 IOP-conference in Manchester (August 2022).

Slides are here: Manchester-IOP.pdf

Relevant Papers:

• Graph Based Design of Molecular Circuits: arxiv:2207.12421 (main part of the talk)
• Separable Pair Approximations: arXiv:2105.03836 (compact and classically simulable quantum circuits - more technical, concerns mostly the “automatisation” part in the end of the slides)

Further Reading

• Tequila Overview paper: arxiv:2011.03057 (details on implementation not discussed in slides)
• Automatically Differentiable Unitary Coupled-Cluster: arxiv:2011.05938 (details on implementation not discussed in slides)
• Basis-Set-Free VQEs: arxiv:2008.02819 (concerns the automatisation part at the end of the slides)
• Overview of Unitary Coupled-CLuster: arXiv:2109.15176 (overview over other methods - does not contain the graph based approach presented here).

Relevant tequila tutorials (in NBViewer):

• Graph Based Construction: Explicit example for the presented H4 molecule.
• SPA ansatz: Examples for the SPA ansatz and a collection of precomputed basis-set-free representations of molecules (if you don’t want to compile madness).
• madness-interface: If you want to compute your own molecular orbitals from scratch.