Obtaining Accurate Ground-State Properties on Near-term Quantum Devices

TL;DR

This paper presents a hybrid quantum-classical method that improves ground-state property calculations on noisy quantum devices by purifying data and enforcing physical constraints, achieving high accuracy for molecules and scattering intensities.

Contribution

It introduces a novel framework combining N-representability constraints and hardware calibration to enhance accuracy on noisy quantum hardware.

Findings

Achieved near full configuration interaction accuracy for H2, LiH, and H4

Computed precise scattering intensities for C6H8 on noisy hardware

Surpassed conventional methods by addressing both ansatz limitations and hardware noise

Abstract

Accurate ground-state calculations on noisy quantum computers are fundamentally limited by restricted ansatz expressivity and unavoidable hardware errors. We introduce a hybrid-quantum classical framework that simultaneously addresses these challenges. Our method systematically purifies noisy two electron reduced density matrices from quantum devices by enforcing N-representability conditions through efficient semidefinite programming, guided by a norm-based distance constraint to the experimental data. To implement this constraint, we develop a hardware efficient calibration protocol based on Clifford circuits. We demonstrate near full configuration interaction accuracy for ground-state energies of H2, LiH, and H4, and compute precise scattering intensities for C6H8 on noisy hardware. This approach surpasses conventional methods by simultaneously overcoming both ansatz limitations and hardware noise, establishing a scalable route to quantum advantage and marking a critical step toward reliable simulations of complex molecularnsystems on noisy devices.