Quantum-Aware Constraint Propagation for Molecular Dynamics

Jincheng Zhang

Published Sep 2, 2026• 0 citations

Abstract

This paper introduces a novel constraint propagation technique for molecular dynamics simulations that incorporates quantum effects to enhance accuracy and reduce computational cost. Traditional constraint propagation methods often rely on classical algorithms, which can be computationally expensive and limit the resolution of simulations. We propose a quantum-inspired approach that utilizes quantum entanglement to represent and manipulate molecular configurations, leading to improved accuracy and reduced computational demands. The paper details the theoretical foundations of this approach, provides a comprehensive implementation of the constraint propagation algorithm, and explores its performance evaluation against established methods. The results demonstrate a significant improvement in simulation accuracy and reduced computational time, showcasing the potential of this method for advancing molecular dynamics research.

DOI: 10.5281/zenodo.22249209

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