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Updated: May 20, 2025
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Energy decomposition analysis method with the DFT-in-xTB embedding strategy for intermolecular interactions in large
Xuewei Xiong1, Yueyang Zhang1, Wei Wu1
1The 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, China.
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.
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