Abstract
The exchange–correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange–correlation energy functional of the electron density which allows for its functional derivation to yield the corresponding Kohh–Sham effective exchange–correlation potential. We have shown that this exchange–correlation functional is exact for the dissociated hydrogen molecule, yields its dissociation energy correctly, and its corresponding exchange–correlation potential has the correct −1/r asymptotic behavior.
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Acknowledgments
We thank Professor Andreas Savin for helpful discussions. Financial support comes from Eusko Jaurlaritza (Basque Government) and the Spanish Office for Scientific Research (MINECO CTQ2014-52525-P). The SGI/IZO–SGIker UPV/EHU (supported by the National Program for the Promotion of Human Resources within the National Plan of Scientific Research, Development and Innovation–Fondo Social Europeo and MCyT) is greatfully acknowledged for generous allocation of computational resources. EM and DC are supported by Ikerbasque.
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Published as part of the special collection of articles “Festschrift in honour of A. Vela”.
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Matito, E., Casanova, D., Lopez, X. et al. Exact exchange–correlation functional for the infinitely stretched hydrogen molecule. Theor Chem Acc 135, 226 (2016). https://doi.org/10.1007/s00214-016-1982-x
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DOI: https://doi.org/10.1007/s00214-016-1982-x