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Updated: Jun 17, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Published on: September 17, 2021

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不连贯性确保了非adiabatic分子动力学与许多状态的融合

Dongyu Liu1, Bipeng Wang2, Andrey S Vasenko1,3

  • 1HSE University, 101000 Moscow, Russia.

The Journal of chemical physics
|August 9, 2024
PubMed
概括

非adiabatic分子动力学 (NA-MD) 模拟需要与状态数汇合的算法. 标准脱凝诱导的表面跳跃 (DISH) 是唯一经过测试的NA-MD方法,可以准确地建模复杂的量子系统.

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