Asymptotic structure of the Kohn–Sham effective potential at metal surfaces
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 101–109, 13/20 March 1993
How to Cite
Harbola, M. K. and Sahni, V. (1993), Asymptotic structure of the Kohn–Sham effective potential at metal surfaces. Int. J. Quantum Chem., 48: 101–109. doi: 10.1002/qua.560480814
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 17 MAR 1993
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.