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 language | English |
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Pages (from-to) | 4151-4167 |
Number of pages | 17 |
Journal | Journal of Chemical Theory and Computation |
Volume | 14 |
Issue number | 8 |
Early online date | 15 Jun 2018 |
DOIs | |
Publication status | Published - 14 Aug 2018 |
Funding
Financial support was provided by the European Research Council under H2020/ERC Consolidator Grant corr-DFT [Grant 648932]. Notes The authors declare no competing financial interest.
Funders | Funder number |
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Horizon 2020 Framework Programme | 648932 |
European Research Council |