使用密度矩阵公式的能量分解分析方法

Yueyang Zhang, Longxiang Yan, Wei Wu, Peifeng Su
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摘要

本文在单参比电子结构计算的基础上,提出了一种采用密度矩阵策略的能量分解分析(EDA)方法,称为 DM-EDA。与传统的 EDA 方法不同,DM-EDA 中的 EDA 项不是中间态波函数,而是用密度矩阵的形式表示。这种方法可以用各种密度矩阵来实现。通过高效实施,DM-EDA 不仅大大提高了计算效率,还能定量了解大量单体的分子间相互作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Energy decomposition analysis method using density matrix formulation
In this work, an energy decomposition analysis (EDA) method with the strategy of density matrix, called DM-EDA, is proposed on the basis of single reference electronic structure calculations. Different from traditional EDA methods, instead of an intermediate state wave function, the EDA terms in DM-EDA are expressed in the forms of the density matrix. This method can be carried out with various kinds of density matrices. With the efficient implementation, DM-EDA not only greatly improves the computational efficiency but also provides quantitative knowledge of intermolecular interactions with a large number of monomers.
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