Towards Quantum Computation of Bulk FeO
Abstract
Quantum computation offers a promising path towards efficient calculations of the electronic structure of correlated materials. The properties of iron-based materials, which are key for advancing geological and astrophysical understanding, are notoriously difficult to calculate with classical computers. However, despite the many recent advances in quantum computing on near intermediate scale quantum hardware, a full treatment of the electronic structure of high-Z atoms or molecules remains challenging. Here, we investigate the ground-state properties of molecular FeO and Fe2O2 model Hamiltonians using classical exact diagonalization, Variational Quantum Eigensolver (VQE), and Sample-based Quantum Diagonalization (SQD). The experimental quintet ground state of FeO is recovered classically and with quantum algorithms, while a nonet ground state is recovered for Fe2O2. Although raw VQE does not achieve chemical accuracy for the ground state of FeO or Fe2O2, SQD with two connectivity shells recovers the exact ground energy for both molecules utilizing remarkably few quantum computational resources. Overall, our results indicate that ab initio-informed low-energy models of correlated materials, combined with SQD, offer a new alternative for scaling up calculations of ground-state properties of strongly correlated solids on existing quantum hardware.
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BibTeX
@misc{staros2026towards,
title = {{Towards Quantum Computation of Bulk FeO}},
author = {Daniel Staros and Federico Petrovich and Ammar Kirmani and Daniel N. Blaschke and M. Cerezo and Jian-Xin Zhu},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.36268},
eprint = {2610.36268},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.36268},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Towards Quantum Computation of Bulk FeO
AU - Daniel Staros
AU - Federico Petrovich
AU - Ammar Kirmani
AU - Daniel N. Blaschke
AU - M. Cerezo
AU - Jian-Xin Zhu
PY - 2026
DA - 2026/10/26
PB - arXiv
DO - 10.48550/arxiv.2610.36268
UR - https://arxiv.org/abs/2610.36268
AB - Quantum computation offers a promising path towards efficient calculations of the electronic structure of correlated materials. The properties of iron-based materials, which are key for advancing geological and astrophysical understanding, are notoriously difficult to calculate with classical computers. However, despite the many recent advances in quantum computing on near intermediate scale quantum hardware, a full treatment of the electronic structure of high-Z atoms or molecules remains challenging. Here, we investigate the ground-state properties of molecular FeO and Fe_2O_2 model Hamiltonians using classical exact diagonalization, Variational Quantum Eigensolver (VQE), and Sample-based Quantum Diagonalization (SQD). The experimental quintet ground state of FeO is recovered classically and with quantum algorithms, while a nonet ground state is recovered for Fe_2O_2. Although raw VQE does not achieve chemical accuracy for the ground state of FeO or Fe_2O_2, SQD with two connectivity shells recovers the exact ground energy for both molecules utilizing remarkably few quantum computational resources. Overall, our results indicate that ab initio-informed low-energy models of correlated materials, combined with SQD, offer a new alternative for scaling up calculations of ground-state properties of strongly correlated solids on existing quantum hardware.
ER -