Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average

Sara Giarrusso, Stefan Vuckovic, Paola Gori-Giorgi*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.

Original languageEnglish
Pages (from-to)4151-4167
Number of pages17
JournalJournal of Chemical Theory and Computation
Volume14
Issue number8
Early online date15 Jun 2018
DOIs
Publication statusPublished - 14 Aug 2018

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