Closed-loop calculations of electronic structure on a quantum processor and a classical supercomputer at full scale

TL;DR

This paper demonstrates a large-scale hybrid quantum-classical workflow on a quantum processor and the Fugaku supercomputer, advancing the integration of quantum and classical computing for electronic structure calculations.

Contribution

It presents the first large-scale hybrid quantum-classical workflow for electronic structure calculations using a quantum processor and Fugaku supercomputer.

Findings

Largest quantum-classical electronic structure computation to date

Successful integration of quantum processor with a supercomputer at full scale

Achieved accuracy comparable to classical approximation methods

Abstract

Quantum computers must operate in concert with classical computers to deliver on the promise of quantum advantage for practical problems. To achieve that, it is important to understand how quantum and classical computing can interact together, and how one can characterize the scalability and efficiency of hybrid quantum-classical workflows. So far, early experiments with quantum-centric supercomputing workflows have been limited in scale and complexity. Here, we use a Heron quantum processor deployed on premises with the entire supercomputer Fugaku to perform the largest computation of electronic structure involving quantum and classical high-performance computing. We design a closed-loop workflow between the quantum processors and 152,064 classical nodes of Fugaku, to approximate the electronic structure of chemistry models beyond the reach of exact diagonalization, with accuracy comparable to some all-classical approximation methods. Our work pushes the limits of the integration of quantum and classical high-performance computing, showcasing computational resource orchestration at the largest scale possible for current classical supercomputers.