TITLE

A new recursive approach to photoelectron diffraction simulation

AUTHOR(S)
Garcı´a de Abajo, F. J.; Van Hove, M. A.; Fadley, C. S.
PUB. DATE
May 2000
SOURCE
AIP Conference Proceedings;2000, Vol. 514 Issue 1, p123
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A new recursive method for the simulation of photoelectron diffraction in solids within the cluster approach is presented. No approximations are made beyond the muffin-tin model, and in particular, an exact representation of the free-electron Green function is used. The new method relies upon a convenient separation of the free-electron Green function involving rotation matrices to reduce the computation time and storage demand. The multiple scattering expansion is iteratively evaluated using a divergence-free recursion method. The resulting computational demand scales as N[sup 2](l[sub max]+1)[sup 3] with the number of atoms in the cluster N and the maximum of the relevant angular momentum quantum numbers l[sub max]. Actual examples are given where N>1000 is needed for convergence within 5% in the calculated photoelectron intensity. © 2000 American Institute of Physics.
ACCESSION #
6029315

 

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