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Updated: Jan 14, 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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对于固体Ab Initio的规范化扰动理论

Meng-Fu Chen1, Jinghong Zhang1, Hieu Q Dinh1

  • 1Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States.

The journal of physical chemistry letters
|October 24, 2025
PubMed
概括

我们为固态模拟开发了规则化的扰动理论. 布里卢恩-维格纳方法 (BW-s2) 对金属和半导体具有很高的准确性,为合集群方法提供了具有成本效益的替代方案.

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