[Ifeffit] Dynamic XAFS Simulations?

Wed Jan 23 21:33:03 CST 2019

Thank you both for your helpful suggestions. I really appreciate it. You're
both very kind and welcoming! I'm going to delve into the resources you've
suggested and see what I can discover!

Best wishes,
Hunter

On Wed, Jan 23, 2019 at 3:14 PM Gentle, Cecilia M <gentle2 at illinois.edu>
wrote:

> Dear Hunter,
>
> I also recommend you to join the mailing list for the ultrafast laser
> community: dyna at listes.epfl.ch [to subscribe:
> dyna-subscribe at listes.epfl.ch]
>
> Best,
>
> Cecilia Gentle
> PhD Candidate, Department of Chemistry
> University of Illinois at Urbana-Champaign
> https://www.vanderveen-lab.com/
>
>
>
> -----Original Message-----
> From: Ifeffit <ifeffit-bounces at millenia.cars.aps.anl.gov> On Behalf Of
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> Sent: Wednesday, January 23, 2019 4:54 PM
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> Subject: Ifeffit Digest, Vol 191, Issue 13
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> Today's Topics:
>
>    1. Dynamic XAFS Simulations? (Hunter Allison)
>    2. Re: Dynamic XAFS Simulations? (Robert Gordon)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 23 Jan 2019 13:26:21 -0800
> From: Hunter Allison <hgalliso at uci.edu>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] Dynamic XAFS Simulations?
> Message-ID:
>         <CAH6J0e_vk1n4viX8H5A4vX=
> SRL0e5NQHmSZGEQ43wVxBzpwo5Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi,
>
>         I'm a graduate student at the University of California, Irvine.
> Firstly, thank you for all the copious resources. It is a treasure trove
> of information and a beacon of light for someone just starting out.
>
>        Let's begin with some brief background. In my research group, we
> intend to perform pump-probe spectroscopy with attosecond x-ray probes. The
> Professor says that we can use XAFS to study how the electrons move on
> these very short timescales. While the system is being setup and other
> experiments are being conducted, my Professor wants me to figure out how to
> do simulations of XAFS. This is a bit of a daunting order, since I've never
> simulated anything before and only have basic programming knowledge. The
> only direction I have is, "Try Google.".
>
>        So, today, I've been "trying Google" and found my way to here.
> Since, I don't really know what I'm doing, I thought I try asking and
> finding out if anyone else does this sort of thing:
> How/where does one do simulations of dynamic XAFS? Where would I get
> started?
> (Please forgive me if this question has been answered somewhere else or if
> it seems profoundly dumb or too broad. I'm really just looking for some
> more direction. Perhaps, it could be that nobody does this and, in that
> case, I need to figure out how to model this myself. Wow! That thought
> seems daunting.)
>
>        For example, let's say I want to find out how the x-ray adsorption
> of a carbon foil like Graphene would change on attosecond time scales as
> it's heated by a femtosecond laser and electrons move. Is there a program
> or code out there that people use to model this sort of thing?
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> Message: 2
> Date: Wed, 23 Jan 2019 14:53:04 -0800
> From: Robert Gordon <ragordon at alumni.sfu.ca>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: Re: [Ifeffit] Dynamic XAFS Simulations?
> Message-ID: <3ecd57b0-1f86-a15d-9bcc-c5d585bdf5aa at alumni.sfu.ca>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Hi,
>
> Welcome to XAFS and all the excitement, thrills and adventure that implies!
>
> First, since you are new to the subject, I would strongly recommend you
> take a course on XAFS. Many synchrotron facilities offer such - e.g. The
> APS/IIT Summer school was held last July; the SSRL course was last August,
> and NSLS2 had theirs in November. Any schools being held this year will
> likely also be announced on this iFeffit mailing list.
>
> Some other resources for learning the basics can be found here:
>
> https://www.ixasportal.net/ixas/index.php?option=com_content&view=article&id=46&Itemid=136
> Matt's introduction is a good place to start.
>
> For "dynamic XAFS" searches, you should consider "pump probe xafs" or
> "time-resolved xafs"
> as search terms. Searching for pump probe xafs for me easily yielded this
> article
> https://link.springer.com/chapter/10.1007/978-3-319-43866-5_9
>
> As for simulation of XAFS, one program is FEFF, developed by the Rehr
> Group at the University of Washington http://feff.phys.washington.edu/
> FEFF9 <http://feff.phys.washington.edu/FEFF9> (8, 7) requires a license
> and modest fee for academic use, and is widely used for simulating both the
> near edge and extended fine structure. Bruce Ravel's Demeter suite of
> programs for XAFS processing and analysis includes an earlier version
> (FEFF6). Demeter is free - mostly a labour of love by Bruce, and he likes
> beer and maple syrup if you happen to run into him at a conference.
>
> FDMNES (Yves Joly group, Institut Neel) is another program for simulating
> the near-edge. I find it works quite well. It allows for tweaking of the
> starting electronic configuration as well (with cautionary notes) that
> might be useful for simulating excited systems (I haven't checked
> literature to see if anyone has done so).
>
> An additional program of note for fitting and simulation is GNXAS (DiCicco
> group, U. Camerino) but I haven't used it myself.
>
> I am probably overlooking others, but these should get you going. I
> strongly recommend you take a course on the basics before plunging into any
> of these.
>
> cheers,
> Robert
>
> On 2019-01-23 1:26 p.m., Hunter Allison wrote:
> > Hi,
> >
> > ? ? ? I'm a graduate student at the University of California, Irvine.
> > Firstly, thank you for all the copious resources. It is a treasure
> > trove of information and a beacon of light for someone just starting out.
> >
> > ? ?? Let's begin with some brief background. In my research group, we
> > intend to perform pump-probe spectroscopy with attosecond x-ray
> > probes. The Professor says that we can use XAFS to study how the
> > electrons move on these very short timescales. While the system is
> > being setup and other experiments are being conducted, my Professor
> > wants me to figure out how to do simulations of XAFS. This is a bit of
> > a daunting order, since I've never simulated anything before and only
> > have basic programming knowledge. The only direction I have is, "Try
> > Google.".
> >
> > ? ?? So, today, I've been "trying Google" and found my way to here.
> > Since, I don't really know what I'm doing, I thought I try asking and
> > finding out if anyone else does this sort of thing:
> > How/where does one do simulations of dynamic XAFS? Where would I get
> > started?
> > (Please forgive me if this question has been answered somewhere else
> > or if it seems profoundly dumb or too broad. I'm really just looking
> > for some more direction. Perhaps, it could be that nobody does this
> > and, in that case, I need to figure out how to model this myself. Wow!
> > That thought seems daunting.)
> >
> > ? ?? For example, let's say I want to find out how the x-ray
> > adsorption of a carbon foil like Graphene would change on attosecond
> > time scales as it's heated by a femtosecond laser and electrons move.
> > Is there a program or code out there that people use to model this
> > sort of thing?
> >
> > _______________________________________________
> > Ifeffit mailing list
> > Ifeffit at millenia.cars.aps.anl.gov
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