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Asymptotic structure of the Kohn–Sham effective potential at metal surfaces
Author(s) -
Harbola Manoj K.,
Sahni Viraht
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480814
Subject(s) - kohn–sham equations , pauli exclusion principle , density functional theory , fermi gas , fermi surface , surface (topology) , metal , chemistry , fermi gamma ray space telescope , electron , physics , quantum mechanics , condensed matter physics , mathematics , geometry , organic chemistry
In this article we calculate the asymptotic structure of the exchange potential for the Fermi level electron in the vacuum region outside a metal surface, and show it to be the image potential. In this asymptotic region the exchange potential due to the Fermi level electron is equivalent to the optimized potential of exchange‐only density‐functional theory. Thus, the asymptotic Kohn–Sham effective potential at a metal surface is the image potential, and arises soley due to correlations which result from the Pauli exclusion principle. © 1993 John Wiley & Sons, Inc.