Self-consistent Quantum Linear Response with a Polarizable Embedding environment

TL;DR

This paper develops a self-consistent quantum linear response method integrated with a polarizable embedding environment, enhancing efficiency and noise resilience for quantum chemistry simulations on near-term quantum devices.

Contribution

It introduces a novel self-consistent quantum linear response approach combined with polarizable embedding, improving computational efficiency and noise robustness in quantum chemistry calculations.

Findings

PE-UCCSD achieves accuracy comparable to classical methods on simple systems.

The superposition-state technique improves Hessian-vector product computation.

Error correction techniques help maintain accuracy under hardware noise.

Abstract

Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on hybrid quantum-classical algorithms for near-term quantum devices, combining the quantum linear response (qLR) method with a polarizable embedding (PE) environment. We employ the self-consistent operator manifold of quantum linear response (q-sc-LR) on top of a unitary coupled cluster (UCC) wave function in combination with a Davidson solver. The latter removes the need to construct the entire electronic Hessian, improving computational efficiency when going towards larger molecules. We introduce a new superposition-state-based technique to compute Hessian-vector products and show that this approach is more resilient towards noise than our earlier gradient-based approach. We demonstrate the performance of the PE-UCCSD model on systems such as butadiene and para-nitroaniline in water and find that PE-UCCSD delivers comparable accuracy to classical PE-CCSD methods on such simple closed-shell systems. We also explore the challenges posed by hardware noise and propose simple error correction techniques to maintain accurate results on noisy quantum computers.