Efficient Simulation of Pre-Born-Oppenheimer Dynamics on a Quantum Computer

• URL: http://arxiv.org/abs/2602.11272v1
• Date: Wed, 11 Feb 2026 19:00:03 GMT
• Title: Efficient Simulation of Pre-Born-Oppenheimer Dynamics on a Quantum Computer
• Authors: Matthew Pocrnic, Ignacio Loaiza, Juan Miguel Arrazola, Nathan Wiebe, Danial Motlagh,
• Abstract summary: Algorithm achieves best-in-class efficiency for block-encoding the pre-Born-Oppenheimer molecular Hamiltonian.<n>We benchmark our approach for a series of scientifically and industrially relevant chemical reactions.
• Score: 0.39146761527401436
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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.

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