Efficient Simulation of Pre-Born-Oppenheimer Dynamics on a Quantum Computer
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2026
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| _version_ | 1866914323984547840 |
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| author | Pocrnic, Matthew Loaiza, Ignacio Arrazola, Juan Miguel Wiebe, Nathan Motlagh, Danial |
| author_facet | Pocrnic, Matthew Loaiza, Ignacio Arrazola, Juan Miguel Wiebe, Nathan Motlagh, Danial |
| contents | In this work, we present a quantum algorithm for direct first-principles simulation of electron-nuclear dynamics on a first-quantized real-space grid. Our algorithm achieves best-in-class efficiency for block-encoding the pre-Born-Oppenheimer molecular Hamiltonian by harnessing the linear scaling of swap networks for implementing the quadratic number of particle interactions, while using a novel alternating sign implementation of the Coulomb interaction that exploits highly optimized arithmetic routines. We benchmark our approach for a series of scientifically and industrially relevant chemical reactions. We demonstrate over an order-of-magnitude reduction in costs compared to previous state-of-the-art for the $\rm NH_3+BF_3$ reaction, achieving a Toffoli cost of $8.7\times10^{9}$ per femtosecond using $1362$ logical qubits (system + ancillas). Our results significantly lower the resources required for fault-tolerant simulations of photochemical reactions, while providing a suite of algorithmic primitives that are expected to serve as foundational building blocks for a broader class of quantum algorithms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_11272 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Efficient Simulation of Pre-Born-Oppenheimer Dynamics on a Quantum Computer Pocrnic, Matthew Loaiza, Ignacio Arrazola, Juan Miguel Wiebe, Nathan Motlagh, Danial Quantum Physics In this work, we present a quantum algorithm for direct first-principles simulation of electron-nuclear dynamics on a first-quantized real-space grid. Our algorithm achieves best-in-class efficiency for block-encoding the pre-Born-Oppenheimer molecular Hamiltonian by harnessing the linear scaling of swap networks for implementing the quadratic number of particle interactions, while using a novel alternating sign implementation of the Coulomb interaction that exploits highly optimized arithmetic routines. We benchmark our approach for a series of scientifically and industrially relevant chemical reactions. We demonstrate over an order-of-magnitude reduction in costs compared to previous state-of-the-art for the $\rm NH_3+BF_3$ reaction, achieving a Toffoli cost of $8.7\times10^{9}$ per femtosecond using $1362$ logical qubits (system + ancillas). Our results significantly lower the resources required for fault-tolerant simulations of photochemical reactions, while providing a suite of algorithmic primitives that are expected to serve as foundational building blocks for a broader class of quantum algorithms. |
| title | Efficient Simulation of Pre-Born-Oppenheimer Dynamics on a Quantum Computer |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2602.11272 |