PARTIAL SUMMATION METHOD FOR XANES CALCULATION

Citation
T. Fujikawa et al., PARTIAL SUMMATION METHOD FOR XANES CALCULATION, Journal de physique. IV, 7(C2), 1997, pp. 99-102
Citations number
14
Categorie Soggetti
Physics
Journal title
ISSN journal
11554339
Volume
7
Issue
C2
Year of publication
1997
Part
1
Pages
99 - 102
Database
ISI
SICI code
1155-4339(1997)7:C2<99:PSMFXC>2.0.ZU;2-G
Abstract
A new efficient multiple-scattering method is proposed, which is based on partitioning method developed by one of the authors. This method i ncludes important multiple-scatterings in infinite order, which is sim ilar to the finite path-by-path approach. We also obtain some symmetri c relations and recurrence formulas of the free electron propagators G (LL)' to reduce computation time. Some illustrative examples are shown . For small systems convergence is easily attained, however the effici ency is not so remarkable. For large systems the convergence is rather slow, however it is accelerated by including the photoelectron wave d amping. The computation time is about 5% of that for the full multiple scattering calculation for a cluster with 27 Fe atoms. The convergenc e is dependent on the system, whether it is closely packed or not.