2024-03-29T10:10:41Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/959362016-02-17T22:42:49Zcom_10261_115com_10261_3col_10261_368
DIGITAL.CSIC
author
Helbig, N.
author
Tokatly, I. V.
author
Rubio, Angel
2014-04-28T09:29:51Z
2014-04-28T09:29:51Z
2009
Journal of Chemical Physics 131(22): 224105 (2009)
0021-9606
http://hdl.handle.net/10261/95936
10.1063/1.3148892
1089-7690
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for the nontrivial form of the Kohn-Sham potential in between the two fragments for the dissociation of a single bond. We show that the numerical calculations for a one-dimensional two-electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e., independent of the details of the two fragments.
eng
openAccess
Exact Kohn-Sham potential of strongly correlated finite systems
artículo
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URL
https://digital.csic.es/bitstream/10261/95936/1/Exact%20Kohn%e2%80%93Sham.pdf
File
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Exact Kohn–Sham.pdf
URL
https://digital.csic.es/bitstream/10261/95936/4/Exact%20Kohn%e2%80%93Sham.pdf.txt
File
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Exact Kohn–Sham.pdf.txt