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

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.