The electron density: a fidelity witness for quantum computation.

ABSTRACT: 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

SUBMITTER: Skogh M 

PROVIDER: S-EPMC10848700 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature