Efficient quantum simulation of non-adiabatic molecular dynamics with precise electronic structure

2025/12/02 by Tianyi Li, Yumeng Zeng, Li, Tianyi +18 · 1 voice
Chemistry · Computer Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Quantum Computing Algorithms and Architecture #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.1039/d5dd00433k

openalex publication_date 2026/01/01 · openalex created_date 2026/01/15 · openalex updated_date 2026/01/16

Abstract

We introduce an quantum-computing adapted surface hopping framework, ensuring numerical stability and parallelizability. Combined with sub-microhartree-accurate electronic structure, it enables practical NAMD quantum simulations on diverse systems.

Citations

• Zur Quantentheorie der Molekeln
• Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
• Simulated Quantum Computation of Molecular Energies
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Discussions

• ✨ From our “Quantum Computing in Chemistry” themed collection Tianyi Li et al. introduce a practical quantum-computing non-adiabatic molecular dynamics framework. 🖥️ Read about how their work here: [bsky, 0 points, 0 comments]