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Author

Cheng Shang

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Sep 2026

Accelerated Global Potential Energy Landscape Discovery: A Hybrid Genetic Algorithm and Stochastic Surface Walking Approach

Efficiently exploring the global potential energy surface (PES) of different materials has been a challenging yet very important task for theoretical simulation. By accurately characterizing the global PES and strategically combining the genetic algorithm (GA) with the stochastic surface walking (SSW) method, here we...

Wen Liu, Zhi-Pan Liu, Cheng Shang · 0 citations
Aug 2026

Generalized Global Neural Network with Pairwise Charge Transfer for Fast Prediction of Dynamic Properties under an Electric Field.

Machine learning potentials (MLPs) have emerged as game-changing tools for large-scale atomic simulations, overcoming the poor-scaling limitation intrinsic to traditional quantum mechanics (QM) methods. However, accurately incorporating electronic information remains a significant challenge for MLPs, particularly in ef...

Xin-Tian Xie, Zhen-Xiong Wang, Zhen-Xing Yang et al. · 0 citations

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