Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques

TL;DR

This paper discusses hybrid quantum-classical computing techniques for simulating complex chemical systems, demonstrating a proof-of-concept that integrates quantum algorithms with classical molecular dynamics to enhance practical scientific applications.

Contribution

It introduces a novel multiscale simulation workflow combining quantum-selected configuration interaction with classical embedding and molecular dynamics, advancing near-term quantum utility.

Findings

Demonstrated quantum-selected configuration interaction within a multiscale workflow

Showed integration of quantum algorithms with classical molecular dynamics

Highlighted potential for real-world scientific and industrial applications

Abstract

The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the workload to classical hardware where tractable, we may broaden the applicability of quantum computation in the near term. In this perspective, we review techniques that facilitate the study of subdomains of chemical systems with quantum computers and present a proof-of-concept demonstration of quantum-selected configuration interaction deployed within a multiscale/multiphysics simulation workflow leveraging classical molecular dynamics, projection-based embedding and qubit subspace tools. This allows the technology to be utilised for simulating systems of real scientific and industrial interest, which not only brings true quantum utility closer to realisation but is also relevant as we look forward to the fault-tolerant regime.