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
Journal article, 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.

Author

Mårten Skogh

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

AstraZeneca AB

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Werner Barucha-Dobrautz

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Other publications Research