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

Byeong June Min

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arXiv · 1708.03834

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

Byeong June Min

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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.

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Byeong June Min. 2017-08-13. Determination of the Electric Dipole Moment of a Molecule from Density Functional Theory Calculations. https://arxiv.org/abs/1708.03834

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