表面科学
Online ISSN : 1881-4743
Print ISSN : 0388-5321
ISSN-L : 0388-5321
高速XANES計算のための新しい理論的方法
岩田 周行柳沢 理会子谷 克彦藤川 高志
著者情報
ジャーナル フリー

1996 年 17 巻 8 号 p. 458-462

詳細
抄録

A new approach to XANES calculation is proposed and applied to Si and Fe K-edge XANES spectra to study the efficiency of this method. This method based on the partitioning technique includes important multiple scatterings in infinite order, but excludes unimportant multiple scatterings. The result of calculation for Si 35atom cluster shows that even if we include up to 7th multiple scatterings in the partial sum, the computation time is about 5% of that needed for the full multiple scattering calculation, and a good convergence to the full multiple scattering result is found. Similar result is obtained for iron clusters. The present study demonstrates the high efficiency and accuracy of this new method.

著者関連情報
© 社団法人 日本表面科学会
前の記事 次の記事
feedback
Top