What is it about?

It is very interesting and useful to understand how various materials behave: what happens as we bend a metallic rod? What if we connect a piece of plastic to a voltage source? What happens as we shine light on a material? Nowadays, we can get the properties of many materials from computer simulations, even before they are created in the lab! To perform such simulations we need to understand how electrons and nuclei of the material interact with each other. In the language of density functional theory (DFT), which is discussed in this article, the effective electron-electron interaction is via the Kohn-Sham potential. This potential is partly known, but one of its ingredients, named the exchange-correlation potential, is not known has to be approximated. In this review article we focus on the properties of this unknown part, particularly on its behavior far from the system we describe.

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Why is it important?

Studying the exact properties of the exchange-correlation potential and energy is important, as it allows to design new accurate approximations, which will be useful in materials research, physics and chemistry.


Design of novel accurate approximations in density functional theory, to be used in materials research, physics and chemistry.

Eli Kraisler
Hebrew University of Jerusalem

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This page is a summary of: Asymptotic Behavior of the Exchange‐Correlation Energy Density and the Kohn‐Sham Potential in Density Functional Theory: Exact Results and Strategy for Approximations, Israel Journal of Chemistry, January 2020, Wiley, DOI: 10.1002/ijch.201900103.
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