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
Werner Barucha-Dobrautz
Chalmers, Kemi och kemiteknik, Kemi och biokemi
Phalgun Lolur
Chalmers, Kemi och kemiteknik, Kemi och biokemi
Christopher Warren
Chalmers, Mikroteknologi och nanovetenskap, Kvantteknologi
Janka Biznárová
Chalmers, Mikroteknologi och nanovetenskap, Kvantteknologi
Amr Osman
Chalmers, Mikroteknologi och nanovetenskap, Kvantteknologi
Giovanna Tancredi
Chalmers, Mikroteknologi och nanovetenskap, Kvantteknologi
Jonas Bylander
Chalmers, Mikroteknologi och nanovetenskap, Kvantteknologi
Martin Rahm
Chalmers, Kemi och kemiteknik, Kemi och biokemi
Chemical Science
2041-6520 (ISSN) 2041-6539 (eISSN)
Vol. 15 6 2257-2265Ämneskategorier
Teoretisk kemi
Annan elektroteknik och elektronik
Den kondenserade materiens fysik
DOI
10.1039/d3sc05269a