Quantum Computing for Simulation of Complex Chemical Reactions

Jincheng Zhang

Published Sep 7, 2026• 0 citations

Abstract

This paper explores the potential of quantum computing for simulating complex chemical reactions. Traditional classical computational methods often struggle with the inherent quantum mechanical nature of chemical systems, particularly when dealing with large molecules and intricate reaction pathways. This work proposes a novel quantum algorithm leveraging superposition and entanglement to directly simulate the time evolution of these systems. The core of the algorithm centers on a time-dependent Schrödinger equation (TDSE) implemented on a quantum computer. We outline the key elements, including the encoding of molecular states, the construction of a suitable Hamiltonian operator, and the execution of the quantum algorithm to obtain the final state of the system. The efficiency gains compared to classical methods, particularly for reactions involving significant quantum effects, are discussed. Furthermore, we highlight the potential impact of this technology on accelerating drug discovery, materials science, and fundamental chemical research. The algorithm's core relies on the ability of a quantum computer to perform a vast number of calculations simultaneously, offering a substantial advantage over classical computers when simulating quantum systems.

DOI: 10.5281/zenodo.22635722

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