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Updated: Jan 8, 2026

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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加速分子动力学第一原理 复杂系统的热导电性计算

Sandro Wieser1, Yu-Jie Cen1, Georg K H Madsen1

  • 1Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria.

Journal of chemical theory and computation
|December 19, 2025
PubMed
概括

分析了用于热传输原子模拟的降噪技术. 塞普斯特分析适用于低导电性材料,但对于高导电性系统,需要使用其他方法来确保准确的导热计算.

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