采用密度矩阵公式的能量分解分析方法。

Energy decomposition analysis method using density matrix formulation.

作者信息

Zhang Yueyang, Yan Longxiang, Wu Wei, Su Peifeng

机构信息

Fujian 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.

出版信息

J Chem Phys. 2024 May 7;160(17). doi: 10.1063/5.0202787.

DOI:10.1063/5.0202787

PMID:38747987

Abstract

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.

摘要

在这项工作中，基于单参考电子结构计算，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项不是用中间态波函数来表示，而是以密度矩阵的形式来表示。该方法可以用各种密度矩阵来进行。通过高效的实现，DM-EDA不仅大大提高了计算效率，还为大量单体的分子间相互作用提供了定量知识。