Skip to Content.
Sympa Menu

mix - [Mix] inquiry about Mössbauer fitting codes

mix AT lists.kfki.hu

Subject: Discussion journal of the Mossbauer Community

List archive

[Mix] inquiry about Mössbauer fitting codes


Chronological Thread 
  • From: Stefaan Cottenier <Stefaan.Cottenier AT UGent.be>
  • To: "mix AT lists.kfki.hu" <mix AT lists.kfki.hu>
  • Subject: [Mix] inquiry about Mössbauer fitting codes
  • Date: Thu, 8 Aug 2019 13:42:55 +0000
  • Accept-language: nl-BE, en-US

Dear Mössbauer researcher,

I take the liberty to use this mailing list to collect some information from
the Mössbauer community, not being a Mössbauer practitioner myself.

At the ICAME conference next month in Dalian, I will give a talk on the
lessons we learned from a project to inspect the reliability of simulation
codes in a particular field of science. And I will ponder to which extent
this would be transferable to the case of Mössbauer codes. The abstract of
the talk is pasted at the end of this message.

In order to have some inside information to build my story, I invite you to
spend 5 minutes to fill out this survey about Mössbauer fitting codes:
https://forms.gle/xBKcBGdM4HNrv3jx9

I will drop a video of that talk to this mailing list after ICAME, such that
you will see the results of your effort to fill out this survey.

In case you live in a country where Google survey forms are not accessible,
please find the questions at the bottom of this email, and mail your answers
to stefaan.cottenier AT ugent.be<mailto:stefaan.cottenier AT ugent.be> (not to this
mailing list).

Thanks for your cooperation, and perhaps we meet soon in Dalian.

Stefaan Cottenier

==========
Abstract:
==========

In this talk, I will discuss two separate topics that do relate to Mössbauer
spectroscopy.

Within the electronic structure community, many computer codes are available
to do density functional theory (DFT) calculations – say 20 or more. All
codes perform the same basic tasks, plus some specialties of which only a few
codes are capable. They have been programmed independently over decades, and
they have large user communities behind them. Do all of these codes make
identical predictions? Does some have important bugs? In short, which one is
the ‘best’? A few years ago, a team of 69 researchers set out to answer these
questions [1].

The preceding paragraph describes a situation that is not unfamiliar to the
Mössbauer community: there are many different codes available to fit/analyze
Mössbauer spectra. They have grown over decades, they have their own user
base, and the basic tasks they perform are the same for every code. Which one
is the ‘best’, and how do you even define ‘best’?

I will tell you the story about how the electronic structure community
succeeded to make a thorough assessment of the precision of its codes, in a
positive way that pushed the community forward. And I will reflect with you
on how such an approach could be applied to the Mössbauer community.

A second topic deals with the question: how do we educate new generations of
students/researchers about hyperfine interactions and the experimental
methods based thereupon? In particular, how do we
do this in a world in which few universities have the human resources to
offer dedicated courses about these topics to students? I will introduce you
to www.hyperfinecourse.org<http://www.hyperfinecourse.org>, a fully online
course on hyperfine interactions and related methods, including Mössbauer
spectroscopy. It can be used for self-paced individual study, or within a
class context (flipped classroom / blended learning).

[1] K. Lejaeghere et al., Science 351 (2016) aad3000

================
If you live in a country where you cannot access Google forms, you may use
the questions underneath and answer by email to
stefaan.cottenier AT ugent.be<mailto:stefaan.cottenier AT ugent.be>. If you can
access Google forms, however, please answer directly via the form at
https://forms.gle/xBKcBGdM4HNrv3jx9
================


* List all Mossbauer fitting codes you are aware of (if you know their
website, feel free to add it as well). In case you know too many of them:
list the three most important ones.
* What is the Mossbauer fitting code that is most relevant for your own
fitting work?
* what are the reasons you prefer this code ?
* Does this code has any features that are absent or rare in other
codes ?
* If you give the same spectrum to two different codes, and ask to fit
the spectrum, do you expect both codes will give you the same fit? Why, or
why not? Or in which circumstances would it be the same and which not?
* what are the minimal requirements any good Mossbauer fitting code
should fulfill nowadays? (if there are codes on the market that do not
fulfill these requirements, feel free to list them)
* Any other comment or thought on the general topic of Mossbauer fitting
codes and their precision or accuracy?

--
Stefaan Cottenier
Department of Electrical Energy, Metals, Mechanical Constructions and Systems
&
Center for Molecular Modeling (CMM)
Ghent University
Tech Lane Ghent Science Park – Campus A
Technologiepark-Zwijnaarde 46
BE-9052 Zwijnaarde
Belgium

check my MOOCs:
http://www.hyperfinecourse.org
http://www.compmatphys.org

my conference talks on Youtube: http://goo.gl/P2b1Hs
for China: http://i.youku.com/cottenierlectures

http://molmod.ugent.be
http://www.ugent.be/ea/dmse/en
email: stefaan.cottenier AT ugent.be<mailto:stefaan.cottenier AT ugent.be>




  • [Mix] inquiry about Mössbauer fitting codes, Stefaan Cottenier, 08/08/2019

Archive powered by MHonArc 2.6.19+.

Top of Page