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Updated: Jul 1, 2025

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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基于变量量子自溶解和通缩的多体扩展用于动态相关性

Enhua Xu1, Yuma Shimomoto1, Seiichiro L Ten-No1

  • 1Graduate School of System Informatics, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe, Hyogo 657-8501, Japan.

The journal of physical chemistry. A
|March 14, 2024
PubMed
概括

本研究介绍了一种使用多体膨胀 (MBE) 来计算分子能量的量子计算方法. 该方法准确地确定了基态和兴奋状态,显示了复杂化学系统的前景.

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