使用密度矩阵配方的能量分解分析方法

Yueyang Zhang1, Longxiang Yan1, Wei Wu1

  • 1Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, The State Key Laboratory of Physical Chemistry of Solid Surfaces, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.

概括

一种新的计算方法,密度矩阵-能量分解分析 (DM-EDA),提供了对分子间相互作用的高效和定量见解. 这种方法利用密度矩阵来提高计算性能和分子系统的详细分析.

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