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Updated: Feb 19, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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核ハートリー製品表現の核ハートリー内の核および電子軌道の効率的かつ堅牢な最適化

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
まとめ

核電子軌道 (NEO) アプローチは,原子核と電子を等しく扱うことで,量子力学的計算を強化します. 核ハートリープロダクト表現を使用すると,NEOの自己一貫性フィールド (SCF) の最適化の効率と安定性が向上します.

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