Energy decomposition analysis method with the DFT-in-xTB embedding strategy for intermolecular interactions in large systems
Abstract
In this work, an energy decomposition analysis (EDA) method, termed DM-EDA(EB), is introduced to explore intermolecular interactions in large systems by employing a DFT-in-xTB embedding scheme. DM-EDA(EB) integrates density matrix-based EDA (DM-EDA) with the GFNn-xTB method to decompose the total interaction energy into electrostatic, exchange–repulsion, polarization, and correlation terms. Test cases demonstrate that DM-EDA(EB) can accurately analyze total interaction energies in large systems with the computational efficiency comparable to GFNn-xTB. Notably, by using the appropriate partition strategy, DM-EDA(EB) is able to provide quantificational knowledge of individual interactions in large assemblies.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (4)
Xuewei Xiong
The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University , Xiamen, Fujian 361005,
Yueyang Zhang
Wei Wu
Peifeng Su
The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University , Xiamen, Fujian 361005,