ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Recent improvements in experimental techniques such as inverse photoemission, scanning tunneling microscopy have led to a wealth of new information about crystal structure, electronic states, and dynamical processes at metal surfaces. The level of sophistication reached on the experimental front is yet unmatched by theory and it brings to focus a basic limitation of local density approximation, it gives rise to an exchange and correlation potential vxc(→) with an incorrect asymptotic behavior, the correct asymptotic behavior of vxc(→) is that it should be image-like. The aim of the present article is to investigate what is the effect of introducing an ad hoc asymptotic image behavior (AIB) into the exchange and correlation potential. We are particularly interested in knowing whether image plane position (zo) is inside or outside jellium edge, if it depends on film thickness; as well as knowing if critical thicknesses (Lj) are affected by AIB of exchange and correlation potential.Self-consistent numerical results were derived for the electron density characterizing the bulk Be value (rs = 1.88) in order to allow a direct comparison with previous results [9].
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560382431
