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Updated: Jun 14, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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使用局部描述器机器学习打破凝聚物质系统中非adiabatic分子动态的尺寸限制

Dongyu Liu1, Bipeng Wang2, Yifan Wu3

  • 1School of Electronic Engineering, HSE University, Moscow Institute of Electronics and Mathematics (MIEM), Moscow 123458, Russia.

Proceedings of the National Academy of Sciences of the United States of America
|August 30, 2024
PubMed
概括

我们开发了一种机器学习方法来加速非adiabatic分子动力学 (NA-MD) 模拟. 这种方法使得能源和光电子材料的大规模,长时间的建模,克服了以前的计算限制.

关键词:
机器学习是机器学习.量子动力学的量子动力学.理论化学是理论化学.

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