VQE Validation on the Mononuclear T1 (Blue-Copper) Site: A Stepping Stone to the Multi-Copper Laccase Cluster

arXiv:2609.20439 · quant-ph, cs.ET · Submitted 2026-09-17 · Read on arXiv

quant-ph, cs.ET

Submitted: 2026-09-17

Updated: 2026-09-17

Comments: 15 pages, 4 figures, 2 tables. Emulator benchmark

Code: https://github.com/lucia-malickova/VQE-validation-on-the-mononuclear-T1-blue-copper-site-

License: http://creativecommons.org/licenses/by/4.0/

The gist: Validating variational quantum eigensolver (VQE) pipelines on realistic chemical systems is a critical stepping stone toward tackling classically intractable molecules.

Terminology

Accuracy — 7× in this paper · explained in 1 episode
Benchmark — 4× in this paper · explained in 2 episodes
Noisy Intermediate-Scale Quantum — 3× in this paper
Variational Quantum Eigensolver (VQE) — 3× in this paper · explained in 5 episodes
Core — 2× in this paper · explained in 2 episodes
Post-Selection — 2× in this paper · explained in 2 episodes
Quantum Trajectories — 2× in this paper · explained in 2 episodes
Verification — 2× in this paper · explained in 2 episodes
Zero-Noise Extrapolation — 2× in this paper
Atom-Valence Active Space — 1× in this paper
Benchmarking — 1× in this paper · explained in 3 episodes
Calibration — 1× in this paper · explained in 7 episodes
Entanglement — 1× in this paper · explained in 3 episodes
Quantum Circuits — 1× in this paper · explained in 2 episodes

Abstract

Validating variational quantum eigensolver (VQE) pipelines on realistic chemical systems is a critical stepping stone toward tackling classically intractable molecules. In this work, we report emulator-based validation of the VQE workflow proposed for the copper active site, executed on the LRZ Eviden Qaptiva emulator. A problem-tailored ADAPT-VQE with a full singles-doubles-triples (S+D+T) pool removes over 99% of the correlation error, reaching a stable plateau at 4.03 mEh relative to exact diagonalisation (148 selected operators). This establishes a >40x improvement over the hardware-efficient ansatz (HEA). Finally, we frame these emulator results as a robust baseline for upcoming physical quantum hardware runs on Euro-Q-Exa.

Terminology

Abstract

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