Analytical Representation of the Lang-Kohn Density Profiles by the Numerical Fitting
J.M. Rogowska, K.F. Wojciechowski
Institute of Experimental Physics, University of Wrocław, Pl. Maxa Borna 9, 50-204 Wrocław, Poland

and M. Maciejewski
Institute of Informatics, University of Wrocław, Przesmyckiego 20, 50-204 Wrocław, Poland
Received: June 18, 1993; in final form: October 26, 1993
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The numerical fitting of an analytical function representing electron density profile at a jellium surface to the one tabulated by Lang and Kohn is presented. The two sets of parameters entering the electron density profile is proposed. The first one is obtained by purely numerical fitting, and the second one is calculated under condition that electron density profile must satisfy the Budd-Vannimenus theorem. The obtained parameters are given as analytical functions of the Wigner-Seitz radius rs describing mean electron density n̅ in a metal (n̅-1 = 4/3πr³s ). The comparison of presented electron density profile with variational trial function given by Perdew is also discussed.
DOI: 10.12693/APhysPolA.85.593
PACS numbers: 73.30.+y, 73.20.-r