Energy decomposition analysis method using density matrix formulation

Yueyang Zhang; Longxiang Yan; Wei Wu; Peifeng Su

doi:10.1063/5.0202787

Energy decomposition analysis method using density matrix formulation

J Chem Phys. 2024 May 7;160(17):174101. doi: 10.1063/5.0202787.

Authors

Yueyang Zhang¹, Longxiang Yan¹, Wei Wu¹, Peifeng Su¹

Affiliation

¹ 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.

PMID: 38747987
DOI: 10.1063/5.0202787

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.