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Updated: Jan 9, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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随机相近似与Møller-Plesset扰动理论对结分子固体的多体能量贡献

Khanh Ngoc Pham1, Marcin Modrzejewski2, Jiří Klimeš1

  • 1Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, CZ-12116 Prague 2, Czech Republic.

The Journal of chemical physics
|December 8, 2025
PubMed
概括

随机相近似 (RPA) 方法准确地计算了分子固体的两体格子能量. 然而,对于准确的非添加性相互作用,需要哈特里-福克轨道,为莫勒-普莱塞特方法提供了替代方案.

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