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使用基于投射的密度功能嵌入的单分子结的分子导电计算

Dávid P Jelenfi1,2, Attila Tajti2, Péter G Szalay2

  • 1Hevesy György PhD School of Chemistry, ELTE Eötvös Loránd University, Pázmány Péter sétány 1/A, Budapest H-1117, Hungary.

The Journal of chemical physics
|January 15, 2025
PubMed
概括

本研究引入了一种新的计算方法,用于单分子结 (SMJs) 使用量身定制的密度函数. 这种方法显著提高了预测分子电子设备中电子传输特性的准确性.

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