The electron density: a fidelity witness for quantum computation

Mårten Skogh; Werner Barucha-Dobrautz; Phalgun Lolur; Christopher Warren; Janka Biznárová; Amr Osman; Giovanna Tancredi; Jonas Bylander; Martin Rahm

doi:10.1039/d3sc05269a

The electron density: a fidelity witness for quantum computation
Artikel i vetenskaplig tidskrift, 2023

There is currently no combination of quantum hardware and algorithms that can provide an advantage over conventional calculations of molecules or materials. However, if or when such a point is reached, new strategies will be needed to verify predictions made using quantum devices. We propose that the electron density, obtained through experimental or computational means, can serve as a robust benchmark for validating the accuracy of quantum computation of chemistry. An initial exploration into topological features of electron densities, facilitated by quantum computation, is presented here as a proof of concept. Additionally, we examine the effects of constraining and symmetrizing measured one-particle reduced density matrices on noise-driven errors in the electron density distribution. We emphasize the potential benefits and future need for high-quality electron densities derived from diffraction experiments for validating classically intractable quantum computations of materials.

Författare

Mårten Skogh

Chalmers, Kemi och kemiteknik, Kemi och biokemi

AstraZeneca AB

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Werner Barucha-Dobrautz

Chalmers, Kemi och kemiteknik, Kemi och biokemi

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