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Exact Expressions for the Height of the Interatomic Step in the Exchange-correlation Potential from the Derivative Discontinuity of the Energy by Hodgson, M. J. P. is a scholarly article available to read on EtoBox.

What is Exact Expressions for the Height of the Interatomic Step in the Exchange-correlation Potential from the Derivative Discontinuity of the Energy about?

Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary to describe dissociation and electron excitation with the Kohn-Sham (KS) system. Via the discontinuity in the derivative of the xc energy as a function of electron number I derive exact analytic expressions in terms of the KS single-particle energies for the height of the step in the xc potential between a variety of open- and closed-shell atoms within stretched molecules.

Author

Hodgson, M. J. P.

Published

2021

Language

EN