Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers.

ABSTRACT: The promise of quantum computing to circumvent the exponential scaling of quantum chemistry has sparked a race to develop chemistry algorithms for quantum architecture. However, most works neglect the quantum-inherent shot noise, let alone the effect of current noisy devices. Here, we present a comprehensive study of quantum linear response (qLR) theory obtaining spectroscopic properties on simulated fault-tolerant quantum computers and present-day near-term quantum hardware. This work introduces novel metrics to analyze and predict the origins of noise in the quantum algorithm, proposes an Ansatz-based error mitigation technique, and reveals the significant impact of Pauli saving in reducing measurement costs and noise in subspace methods. Our hardware results using up to cc-pVTZ basis se

SUBMITTER: Ziems KM 

PROVIDER: S-EPMC11800139 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature