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Updated: May 27, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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分子密度的多中心分解:一个数值视角

YingXing Cheng1, Eric Cancès2, Virginie Ehrlacher2

  • 1Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart, Germany.

The Journal of chemical physics
|February 18, 2025
PubMed
概括

与现有技术相比,代股东分析 (LISA) 的线性近似方法为分子密度分区提供了更准确和更有效的方法. 这种方法还解决了对充电分子的原子电荷计算的问题.

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