键函数对德瓦尔斯二次体中,甲和甲之间的分子间相互作用的影响

Bogdan V Rutskoy1,2,3, Georgiy K Ozerov3, Nadezhda N Kleshchina3

  • 1National Research Centre "Kurchatov Institute," Moscow 123182, Russia.

PubMed
概括

这项研究揭示了二粒子减少密度矩阵中的库伦孔如何影响范德瓦尔斯复合体中的分散能量. 优化键函数可以提高分子间相关性能量的计算趋同.

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