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Updated: Jan 9, 2026

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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在弱合纳米系统中的ab initio nonadiabatic分子动力学

Wei Li1, Pingzhi Zhang1, Deyang Kong1

  • 1School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, People's Republic of China.

Journal of chemical theory and computation
|December 2, 2025
PubMed
概括

我们开发了一种新的计算方法,即在混合的diabatic-adiabatic表示中 (DISH-dNAMD) 进行脱凝结诱导的表面跳跃,以模拟纳米系统中的电荷转移. 这种方法准确地模拟了2D矿的远程电荷传输,这对于光电子学至关重要.

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