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

Dispersion Interactions in Density Functional Theory

: Qijie Shen
Engineering software solutions from Maplesoft
This Application runs in Maple. Don't have Maple? No problem!
 Try Maple free for 15 days!
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

More Like This

Matrix Representation of Quantum Entangled States: Understanding Bell's Inequality and Teleportation
Quantum Mechanics: Schrödinger vs Heisenberg picture
The Gross-Pitaevskii equation and Bogoliubov spectrum
The Landau criterion for Superfluidity
Ground state of a quantum system of identical boson particles
Quantization of the Lorentz Force
Simulation on maple of the nine qubit Shor code using Feynman program
PX: A package for multiplication and commutation of quantum operators
Density of Probability of an Electron near the Nucleus