Paper Theoretical Chemists Vuckovic and Gori-Giorgi in the spotlights of Journal of Physical Chemistry Letters

In their recent article in Journal of Physical Chemistry Letters, Stefan Vuckovic and Paola Gori-Giorgi (Theoretical Chemistry), addressed some of the long-standing problems encountered in Density Functional Theory (DFT), a formalism that makes quantum mechanical calculations doable in a reasonable time.

08/15/2017 | 1:52 PM

DFT is the fundamental building block of the successes of theoretical and computational chemistry in understanding and guiding experiments. DFT is able to capture the quantum nature of electrons that governs chemical principles, but relies on approximations to describe the interactions between them. The exact mathematical form of these interactions within DFT is not known, and people have to make educated guesses, possibly fitting experimental data. These approximations are successful in many cases, but fail when electronic interactions play a prominent role (strong correlation). 

Different perspective
Vuckovic and Gori-Giorgi approached the problem from a different perspective: they looked at the limit in which the interaction between the electrons becomes infinitely strong, which has been studied carefully in the recent years. Despite how bizarre this limit might sound, it has the advantage of unveiling the mathematical DFT structure of the electronic interactions.

The authors simplified and rescaled this structure to make it suitable to describe systems with finite interaction, and they applied their new construction to simple, yet illustrative, chemical examples to show the potential of their approach to solve long-standing DFT problems. Examples mentioned in the paper on small atoms, the H2 molecule and the uniform electron gas, show the relevance of their research to the computation of chemical systems in general.

Click here to read the article.

Graphical abstract

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