Quantum Computing Enabled ab initio Molecular Dynamics Simulations

• URL: http://arxiv.org/abs/2607.28548v1
• Date: Thu, 30 Jul 2026 17:17:40 GMT
• Title: Quantum Computing Enabled ab initio Molecular Dynamics Simulations
• Abstract summary: We demonstrate a quantum-classical workflow for ab initio molecular dynamics (AIMD) in which quantum measurements from a chemistry-inspired LUCJ ansatz are post-processed.<n>As an exact benchmark, we use full configuration interaction determinant (FCI) in the STO-3G basis.<n>In gas-phase benchmarks, SQD reproduces FCI energies and gradients to within 1 kcal mol$-1$ of the FCI reference.<n>In explicit-solvent QM/MM simulations, SQD retains this agreement, matching FCI energy fluctuations and RMS gradient profiles and reproducing solute
• Score: 2.1749474793330483
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We demonstrate a quantum-classical workflow for ab initio molecular dynamics (AIMD) in which quantum measurements from a chemistry-inspired LUCJ ansatz are post-processed using Sample-based Quantum Diagonalization (SQD) to recover determinant subspaces and deliver energies and analytical nuclear gradients for dynamics. As an exact benchmark, we use full configuration interaction (FCI) in the STO-3G basis, enabling a direct assessment of the accuracy of SQD. In gas-phase benchmarks, SQD reproduces FCI energies and gradients to within 1 kcal mol$^{-1}$ of the FCI reference and yields stable AIMD trajectories. In explicit-solvent QM/MM simulations, SQD retains this agreement, matching FCI energy fluctuations and RMS gradient profiles and reproducing solute-solvent structure as quantified by radial distribution functions. Overall, these benchmarks establish LUCJ+SQD as a practical route for integrating current quantum hardware into QM/MM molecular dynamics and provide an early demonstration of condensed-phase QM/MM dynamics driven by a quantum electronic-structure engine.

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