Is that possible calculating XANES using CP2K
Geng Sun
sungen... at gmail.com
Wed Aug 19 11:30:04 UTC 2015
Hello Everyone,
I want to simulate the XANES spectroscopy of transition metal
(Pt, Au for example, mainly needing L-edge) supporting on transition metal
oxide. Can CP2K do that ?
I notice that CP2K can calculate XAS which seems similar to the
XANES. But I am not very clear about their difference and I just know some
primary ideas about them.
Could anyone give some general comment on the difference of XAS
(in CP2K) and XANES. If I could simulate XANES using CP2K, what's the basic
step to calculate XANES?
Any advice or comments would be greatly appreciated
Thanks in advance,
Geng Sun
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