Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz

TL;DR

This paper presents a noise-resilient quantum simulation protocol for chemical reactions on NISQ devices, combining active orbital selection, effective Hamiltonians, and a robust wavefunction ansatz, demonstrated on systems with up to tens of atoms.

Contribution

It introduces a novel, resource-efficient quantum simulation protocol that accurately models chemical reactions on noisy intermediate-scale quantum computers.

Findings

Successful simulation of chemical systems with up to tens of atoms.

Modeling of a Diels-Alder reaction on a cloud quantum computer.

Demonstrates feasibility of accurate chemical modeling on NISQ devices.

Abstract

Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy intermediate-scale quantum (NISQ) devices. In this protocol, we combine an correlation energy-based active orbital selection, an effective Hamiltonian from the driven similarity renormalization group (DSRG) method, and a noise-resilient wavefunction ansatz. Such a combination gives a quantum resource-efficient way to accurately simulate chemical systems. The power of this protocol is demonstrated by numerical results for systems with up to tens of atoms. Modeling of a Diels-Alder (DA) reaction is also performed on a cloud-based superconducting quantum computer. These results represent an important step forward in realizing quantum utility in the NISQ era.