Dispersion Interactions in Density Functional Theory - Maple Application Center
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Dispersion Interactions in Density Functional Theory

Author
: Qijie Shen
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Density functional theory (DFT) is a computational approach used to describe the electronic structure and investigate the electronic properties of many-body systems basic on the Hohenberg-Kohn theorem. One of the limitations of density functional theory approaches is the poor performance in describe dispersion interactions between nonbonded atoms. It becomes a serious problem in the large system as dispersion interactions are cumulative. Here, dispersion interactions in density functional theory are introduced, and this worksheet also provides a simple example, dispersion interactions in the dimer Ar-Ar, for college-level students to work out by themselves.This worksheet uses the Maple Quantum Chemistry Toolbox.

Application Details

Publish Date: March 17, 2021
Created In: Maple 2020
Language: English

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