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Updated: Jun 10, 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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QCManyBody:一个灵活实现多体扩展的灵活实现

Lori A Burns1, C David Sherrill1, Benjamin P Pritchard2

  • 1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.

The Journal of chemical physics
|October 15, 2024
PubMed
概括

一个新的Python模块QCManyBody增强了量子化学中的模块化. 它简化了多体膨胀 (MBE) 计算,并与流行的计算化学软件集成,以实现更广泛的可访问性.

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