Inquiry About Demeter's Capabilities in Simulating Spectra from Structures
Dear IFEFFIT Team, I hope this message finds you well. I am writing to inquire about the capabilities of the Demeter software suite, specifically regarding its ability to simulate spectra from given structural data. I am particularly interested in understanding whether Demeter can be used to generate X-ray absorption spectra based on detailed structural information. This functionality would be extremely valuable for my work. Could you please provide information on whether Demeter includes this feature? Additionally, if there are any relevant guidelines or documentation on how to use Demeter for this purpose, I would greatly appreciate if you could point me in the right direction. Thank you for your time and assistance. I look forward to your response. Best regards, XUwei
Dear Xuwei,If you are interested in near edge spectra, you should use FEFF, which comes with a dedicated interface JFEFF, refer tohttps://times-software.github.io/feff10/Best regards, Alexey
-------- Original message --------From: 徐微
Hi XUwei, If you are interested in simulating the pre-edge and XANES region, I would suggest looking at the FDMNES package. This is a great alternative to JFEFF for detailed DoS and XANES simulations based on the structural models. https://fdmnes.neel.cnrs.fr/ SEB On 1/9/2024 8:24 AM, 徐微 wrote:
Dear IFEFFIT Team,
I hope this message finds you well. I am writing to inquire about the capabilities of the Demeter software suite, specifically regarding its ability to simulate spectra from given structural data.
I am particularly interested in understanding whether Demeter can be used to generate X-ray absorption spectra based on detailed structural information. This functionality would be extremely valuable for my work.
Could you please provide information on whether Demeter includes this feature? Additionally, if there are any relevant guidelines or documentation on how to use Demeter for this purpose, I would greatly appreciate if you could point me in the right direction.
Thank you for your time and assistance. I look forward to your response.
Best regards,
XUwei
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe:http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
-- Dr. S. Esmael Balaghi Postdoctoral researcher University of Freiburg Freiburg Center for Interactive Materials and Bioinspired Technologies (FIT) Georges-Köhler-Allee 105 D-79110 Freiburg Germany Phone: +49 761 203 95070 (Office: 00.024) Email: esmael.balaghi@fit.uni-freiburg.de Linkedin: www.linkedin.com/in/esmael-balaghi https://www.linkedin.com/in/esmael-balaghi/ Homepage: https://www.nanomaterialien.uni-freiburg.de/group/members/esmael_balaghi
participants (3)
-
alexeyboubnov -
Esmael Balaghi -
徐微