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Updated: Feb 19, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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核和电子轨道在核Hartree产品表示中的高效和强大的优化

Mathew Chow1,2, Eno Paenurk2, Sharon Hammes-Schiffer1,2

  • 1Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.

The Journal of chemical physics
|February 17, 2026
PubMed
概括

核电子轨道 (NEO) 方法通过同样对待原子核和电子来增强量子力学计算. 使用核Hartree产品表示可以提高NEO自一致场 (SCF) 优化的效率和稳定性.

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