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-...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-05, Vol.160 (17)
Main Authors: Zhang, Yueyang, Yan, Longxiang, Wu, Wei, Su, Peifeng
Format: Article
Language:English
Subjects:
Decomposition
Density
Electronic structure
Wave functions
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0202787