2024/11/06 by Peter Reinholdt, Reinholdt, Peter, Erik Rosendahl Kjellgren +9 · 2 citations
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Laser-Matter Interactions and Applications #Quantum Information and Cryptography #Quantum optics and atomic interactions
paper · pdf · doi:10.48550/arxiv.2411.03852
openalex publication_date 2024/11/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.