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Updated: May 29, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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通过第一原则分子动力学模拟计算的化温度的高估

Koun Shirai1,2, Hiroyoshi Momida3, Kazunori Sato4

  • 1Vietnam Japan University, Vietnam National University, Hanoi, Luu Huu Phuoc Road, My Dinh 1 Ward, Nam Tu Liem District, Hanoi, Vietnam.

Journal of physics. Condensed matter : an Institute of Physics journal
|February 4, 2025
PubMed
概括

对化温度 (Tm) 的分子动力学模拟可能不准确. 用约100个原子进行的亚底离子模拟显示Si和Na的良好一致性,这表明LDA/GGA错误导致氧化物的高估值.

关键词:
在 DFT 方面,它是最重要的.化工厂 化工厂分子动力学模拟模拟温度的温度的温度的温度的温度

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