PreprintCC BY 4.0arXiv
VQE Validation on the Mononuclear T1 (Blue-Copper) Site: A Stepping Stone to the Multi-Copper Laccase Cluster
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.
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BibTeX
@misc{malickova2026validation,
title = {{VQE Validation on the Mononuclear T1 (Blue-Copper) Site: A Stepping Stone to the Multi-Copper Laccase Cluster}},
author = {Lucia Malickova},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.20439},
eprint = {2609.20439},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.20439},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - VQE Validation on the Mononuclear T1 (Blue-Copper) Site: A Stepping Stone to the Multi-Copper Laccase Cluster
AU - Lucia Malickova
PY - 2026
DA - 2026/09/17
PB - arXiv
DO - 10.48550/arxiv.2609.20439
UR - https://arxiv.org/abs/2609.20439
AB - 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.
ER -