Determination of the Electric Dipole Moment of a Molecule from Density Functional Theory Calculations

TL;DR

This paper demonstrates a method using density functional theory to accurately calculate molecular electric dipole moments by analyzing differential electron densities, showing excellent agreement with experimental data.

Contribution

It introduces a novel approach leveraging differential electron density to improve the accuracy of dipole moment calculations in DFT.

Findings

Excellent agreement with experimental dipole moments

Method reduces DFT errors through differential density analysis

Applicable to a range of molecules

Abstract

Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the differential electron density with respect to the superimposed electron density of the free atoms, exploiting the cancellation of DFT errors. Our results on a range of molecules show an excellent agreement with experiments.