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A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large

Yuan Xu1, Shu Zhang1, Erik Lindahl2

  • 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.

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|July 22, 2022
PubMed
Summary

A new tight-binding based energy decomposition analysis (TB-EDA) method is introduced for analyzing intermolecular interactions. This advanced method is compatible with various self-consistent charge density functional tight-binding (SCC-DFTB) approaches, offering a versatile tool for computational chemistry.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Accurate analysis of intermolecular interactions is crucial in various scientific fields.
  • Existing energy decomposition analysis (EDA) methods have limitations in their applicability to certain computational chemistry approaches.
  • Tight-binding based methods offer a computationally efficient alternative for electronic structure calculations.

Purpose of the Study:

  • To propose a general tight-binding based energy decomposition analysis (TB-EDA) scheme.
  • To extend the applicability of EDA to all self-consistent charge (SCC) type density functional tight-binding (DFTB) methods.
  • To assess the performance of the proposed TB-EDA scheme with different SCC-DFTB implementations.

Main Methods:

  • Development of a generalized TB-EDA scheme.
  • Integration of the scheme with SCC-DFTB2/3 and GFN1/2-xTB methods.
  • Decomposition of total interaction energy into frozen, polarization, and dispersion terms.

Main Results:

  • The proposed TB-EDA scheme demonstrates compatibility with various SCC-DFTB methods, including SCC-DFTB2/3 and GFN1/2-xTB.
  • The method successfully divides intermolecular interaction energy into physically meaningful components.
  • Performance assessment across diverse interaction systems validates the utility of the developed TB-EDA.

Conclusions:

  • The generalized TB-EDA scheme provides a versatile and accurate approach for analyzing intermolecular interactions within the DFTB framework.
  • This advancement enhances the capabilities of DFTB methods for studying molecular interactions.
  • The developed method offers a valuable tool for researchers in computational chemistry and related fields.