Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration

• Published in: Accounts of chemical research Vol. 53; no. 10; pp. 2119 - 2129
• Main Authors: Kang, Pei-Lin, Shang, Cheng, Liu, Zhi-Pan
• Format: Journal Article
• Language: English
• Published: United States 20.10.2020

Atomic simulations based on quantum mechanics (QM) calculations have entered into the tool box of chemists over the past few decades, facilitating an understanding of a wide range of chemistry problems, from structure characterization to reactivity determination. Due to the poor scaling and high com...