Fragmentation of Virtual Orbitals for Quantum Computing: Reducing Qubit Requirements through Many-Body Expansion
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arXiv
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| Hauptverfasser: | , |
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| Format: | Preprint |
| Veröffentlicht: |
2025
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| _version_ | 1866911229182738432 |
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| author | Zahariev, Federico Gordon, Mark S. |
| author_facet | Zahariev, Federico Gordon, Mark S. |
| contents | The development of quantum computing for molecular simulations is constrained by the limited number of qubits available on current Noisy Intermediate-Scale Quantum (NISQ) devices. The present work introduces the Virtual Orbital Fragmentation (FVO) method, a systematic approach that reduces qubit requirements by 40--66\% while maintaining chemical accuracy. The method partitions the virtual orbital space into chemically intuitive fragments and employs many-body expansion techniques analogous to spatial fragmentation methods. Applications to six molecular systems demonstrate that the 2-body FVO expansion achieves errors below 3 kcal/mol, while the 3-body expansion provides sub-kcal/mol accuracy. When integrated with the Variational Quantum Eigensolver (VQE) and combined with the Effective Fragment Molecular Orbital (EFMO) method for multi-molecular systems, the hierarchical Q-EFMO-FVO approach achieves 96--100\% accuracy relative to full calculations. The method provides a practical pathway for quantum chemical calculations on current 50--100 qubit processors and establishes virtual orbital fragmentation as a complementary strategy to spatial fragmentation for managing quantum computational complexity. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_20950 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Fragmentation of Virtual Orbitals for Quantum Computing: Reducing Qubit Requirements through Many-Body Expansion Zahariev, Federico Gordon, Mark S. Quantum Physics Chemical Physics The development of quantum computing for molecular simulations is constrained by the limited number of qubits available on current Noisy Intermediate-Scale Quantum (NISQ) devices. The present work introduces the Virtual Orbital Fragmentation (FVO) method, a systematic approach that reduces qubit requirements by 40--66\% while maintaining chemical accuracy. The method partitions the virtual orbital space into chemically intuitive fragments and employs many-body expansion techniques analogous to spatial fragmentation methods. Applications to six molecular systems demonstrate that the 2-body FVO expansion achieves errors below 3 kcal/mol, while the 3-body expansion provides sub-kcal/mol accuracy. When integrated with the Variational Quantum Eigensolver (VQE) and combined with the Effective Fragment Molecular Orbital (EFMO) method for multi-molecular systems, the hierarchical Q-EFMO-FVO approach achieves 96--100\% accuracy relative to full calculations. The method provides a practical pathway for quantum chemical calculations on current 50--100 qubit processors and establishes virtual orbital fragmentation as a complementary strategy to spatial fragmentation for managing quantum computational complexity. |
| title | Fragmentation of Virtual Orbitals for Quantum Computing: Reducing Qubit Requirements through Many-Body Expansion |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2510.20950 |