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

Digital Discovery 2026 Open access

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Authors: Tianyi Li, Yumeng Zeng, Qi-Ming Ding, Zixuan Huo, Xiaosi Xu, Jiajun Ren, Diandong Tang, Xiaoxia Cai, Yuan Xiao
DOI: 10.1039/d5dd00433k
Cited by: 3
References: 100

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.

Fields of Study & Subjects

Quantum Computing Algorithms and Architecture Spectroscopy and Quantum Chemical Studies Advanced Physical and Chemical Molecular Interactions

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
2
Pages
548–570
Publication date
1 January 2026
Language
EN