Discussion journal of the Mössbauer Community

[Stefaan Cottenier <Stefaan.Cottenier AT UGent.be>]

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>