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Updated: Jun 30, 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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从初始模拟的液态水的结构和动态:将明尼苏达密度函数添加到雅各布梯子中的密度函数

Justin Villard1, Martin P Bircher2, Ursula Rothlisberger1

  • 1Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL) Lausanne CH-1015 Switzerland ursula.roethlisberger@epfl.ch.

Chemical science
|March 22, 2024
PubMed
概括

精确的水模拟需要先进的密度函数理论 (DFT) 方法. 新明尼苏达州的功能数据显示出不同的结果,其中M06-2X(-D3) 为描述水的结构和动态提供了最佳性能.

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