Quantum Chemistry Simulation Adaptive Optimization

Jincheng Zhang

Published Sep 3, 2026• 0 citations

Abstract

Quantum Chemistry Simulation Adaptive Optimization is a novel approach to molecular structure optimization and chemical reaction simulation, leveraging the unique capabilities of quantum chemistry simulations to achieve significantly improved accuracy and efficiency. This paper presents a comprehensive investigation of the algorithm's design, implementation, and performance evaluation, demonstrating its potential to surpass conventional methods. The core mechanism centers around a dynamically adjusted optimization strategy, guided by quantum chemical calculations, to iteratively refine molecular structures and accelerate simulation cycles. The algorithm addresses limitations of traditional methods by offering a more intuitive and automated process.

DOI: 10.5281/zenodo.22263149

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