WAM LLN WG2 agenda

Agenda working group 2

• Someone to collect notes and write the minutes

• Goals of WG2:

“First steps for an adequate description of the new experimental developments have been made, but further work is urgently needed and is a central issue of this COST action.” Development of theoretical description of new experimental development.
Common platform (on web):
Input: type of sample, spectroscopy output: program to use

Or viceversa etc.

Another goal: program compatibility (for example transferable pseudopotentials from a code to another one etc)

• Map of who is working with which development. Which type of materials (molecules, bulk, both....), which implementations.

• How to establish the contacts among these groups? Common platform /webpage, meetings) and what kind of collaboration is desired (exp+theo, theo+theo etc.

• Monitoring task, pick specific test studies : “In order to monitor improvements and differences in the various spectroscopy codes the WG 2 will define and install a common set of test cases (bench mark data sets) for a wide range of spectroscopic calculations”

• Experimentalists and theorists in wg2. Map, contacts.

• Mailing list of wg 2

• How to proceed in the next meeting?

• Which are the wg’s we need to mainly interact with?

• practical aspect: budget submitted, money questions

• contacts with other actions? Nanospectroscopy etc.

WAM LLN WG5 agenda


Agenda WG5 Experiment WAM 2014


The main objective of WG 5 is the design and realization of new experiments to test the theoretical models and their limitations.

  • Experimental design synergies among the Euspec participants.

    • Topics?

    • Exotic effects: high-TC superconductors, the colossal magnetoresistive manganites the occurrence of multiferroicity, which strong correlated electron systems

    • Kondo effect and STS

    • X-ray Raman Scattering and quadrupole contribution

  • Design new instruments related to new codes?

  • Experiment & theory



  • Forum? Where should it be hosted?

  • Design new experiment in contact with theory Experimentalist should be aware of the capability of the different codes available in EUSpec.

  • How to build a “Theoretical codes for dummy”? limits of validity, output etc...



  • EUSpec proposed strategies: 1) experiments for test systems and unified description hard X-ray coupled to soft XAS, photo emission and X-ray emission spectroscopy (XES). 2) experiments on systems abruptly change of macroscopic properties as a function of external parameters: T (phase transitions), composition, magnetic field, pressure, etc. The theoretical description of the different phases will provide the geometrical and electronic changes responsible for their singular behaviour.


  • How to get money for traveling, meeting etc within the EUSpec?

  • Large scale facilities programme after May 2015 (Calipso)?

H2020-INFRAIA-2014-2015 -> Working Groups coordinator AND Contact points manager? http://ec.europa.eu/research/participants/portal/desktop/en/opportunities/h2020/topics/64-infraia-1-2014-2015.html


Integrating Activities for  'Starting Communities' and  'Advanced Communities'


  • List of participants

As in WG4 agenda: Who’s Who database on spectroscopy that will provide information on the expertise (theoretical as well as experimental) of the people working in the field.


  • Where should it be hosted?


Other issues?


WAM LLN WG1 agenda

17th of September 2014, Louvain la Neuve

agenda for WG1:

-- Welcome

-- Establishing of communication between various already existing communities working on correlation effects (multi-channel CI, DMFT, GW, Bethe-Salpeter)

-- Finding the most efficient way of transferring recent achievements in the field into available spectroscopy codes (WG2).

-- Possible GUI to be used with connection to correlations

-- HOC 2015: Which codes shell we present (SPR-KKR, Haverkorth, Wien2k, Yamboo, deGroot ...)

-- release of until know non-public features of multiple scattering codes (e.g. DMFT, multi-channel CI) to broad experimental community
by user friendly interface and wiki-like manual.

-- Benchmarking of DMFT as implemented in LAPW and multiple scattering codes

-- Which materials shell we propose to WG5 for measurements

WAM LLN WG4 agenda


WG4 agenda for WAM in LLN Wednesday 17 Sept 2014


The platform is part of the Action webpage, i.e., accessible through a dedicated webpage.

This WG will provide:

  1. a reference corpus containing theoretical courses on the spectroscopies and on the provided frameworks to describe them,

    1. Where should that be hosted?

      1. Shall we just use the EUSPEC page?

      2. Link to Psi-k Code page ? (currently under new development)

    2. List of Codes:

      1. SPRKKR

      2. MsSpec

  2. a download area where each code will be accessible according to its licensing status,

    1. Hosting?

    2. Direct downloads or only collection of links?

  3. for each code, a wiki-like organized manual and a user’s forum,

    1. Hosting and software?

    2. Who has experience in running user forums?

  4. for some codes, a cloud computing utility allowing to run the code in a restricted configuration mode for testing before downloading the most appropriate one,

    1. which machines could be used?

    2. which codes?

    3. Should access be restricted (CPU time, number of jobs, ...)?

    4. What software infrastructure is required and who can provide it?

  5. the establishment of a  a data exchange interface such  that the different codes can interact easily whenever necessary and interchange e.g. potential files

    1. Which quantities should be included?

    2. Should we set up ONE common format, or a set of translators between existing formats?

  6. a critical assessment of the various methods and codes, with their limits of validity to help the user to decide which one is the most appropriate for the problem at hand,

    1. Where should that information be hosted / published?

  7. a Who’s Who database on spectroscopy that will provide information on the expertise (theoretical as well as experimental) of the people working in the field.

    1. Where should it be hosted?

    2. Initial list of names.

General questions:

  • Who has access rights to the EUSPEC web pages?

  • To which extent can we use the forum for the above purposes?

WAM 2014


The COST MP1306 EUSpec action is proud to announce its first Whole Action Meeting, at the Catholic University of Louvain, in Louvain-la-Neuve Belgium. The meeting will comprise two scientific days, with invited speakers and an overview of the main activities in theoretical spectroscopy in EUSpec ("getting to know each other"). An additional half day will be dedicated to the Working Groups of the COST action ("starting to work together"). The 5 Working Groups focus on correlation, spectroscopy, time-resolved techniques, platforms of code/databases, and experiments (see the menu items on the main left bar of this site).

Abstracts are requested for contributed talks during the scientific days! Submit via the form below when registering.



Note on reimbursement

The paper work for the COST contract is finally finished. You should have received an invitation email with instructions. If not please contact the COST organizers (not the conference ones, they have no access to eCOST). The general rule is: all MC members are expected to participate in the meeting and therefore will be reimbursed according to COST rules. This normally covers all travel and accommodation costs. The same applies for invited speakers. Further participants can be reimbursed if the budget allows.



Louvain-la-Neuve (aka LLN) is located just half an hour South of Brussels, Belgium, in the heart of Europe. The conference and WG meetings will take place on the UCLouvain campus.

The two airports in Brussels Zaventem (code BRU) and Charleroi (CRL also called Brussels South) are convenient for LLN. The easiest way to reach Louvain la Neuve is by train from either airport. IMPORTANT! We have 2 cities called Louvain: Leuven in the Dutch speaking region and Louvain-la-Neuve (= the new) in the French speaking region. If you are not careful you may end up with a train ticket to Leuven. It is very pretty to visit, but you will be late for the meeting.

Accomodation is organized in the IBIS STYLES hotel just outside campus. You should secure your own reservation using this Word/docx form below, faxed or emailed to This email address is being protected from spambots. You need JavaScript enabled to view it., before August 1st after which they can not guarantee availability.


Monday 15th of September
Venue: auditorium Coubertin 01

Correlation: chairperson Heike Herper
8.50 –9.00                 Gian-Marco Rignanese -- Welcome and information
9.00 – 9.45                Maurits Haverkort  First Principles L edges
9.45 – 10.15              Jan Minar  DMFT and ARPES
10.15 – 10.45            Matthieu Verstraete  Correlation in ultrafast dynamics

10.45 – 11.00            coffee break

11.00 – 11.20            Jonathan Laflamme A faster G0W0 implementation for complex materials
11.20 – 11.40            Samuel Poncé  Zero-point motion effect on the bandgap of diamond
11.40 – 12.00            Yannick Gillet   First-principles study of frequency-dependent Raman intensities
12.00 – 12.20            Dominik Legut  T-MOKE and X-Ray MLD – Theory and Experiment
12.20 – 14.00            lunch

Platforms: chairperson Martin Lüders
14.00 – 14.30            Jens Jorgen Mortensen The ASE platform
14.30 – 15.00            Anton Kokalj The XCrysDen platform
15.00 – 15.30            Frank Neese The ORCA platform

15.30 – 16.00            coffee break

Experiments: chairperson Ana Violeta Girão
16.00 – 16.45            Amelie Juhin XAS and RIXS
16.45 – 17.15            Carolin Antoniak Magnetism and MCD
17.15 – 17.45            Maddalena Pedio Inverse PES
17.45 – 18.05            Alla Zak Inorganic nanotubes and fullerene-like nanoparticles

Tuesday 16th of September
Venue: auditorium Erasme 55

Time resolved: chairperson Roberto Gunnella
9.00 – 9.45                Keisuke Hatada Time resolved XAS
9.45 – 10.15              Simone Techert Femtosecond RIXS with XFELs
10.15 – 10.45            TBA

10.45 – 11.05            coffee break

11.05 – 11.25            Krisztian Palotas   A 3D-WKB tunneling theory for spin-polarized STS
11.25 – 11.45            Zeila Zanolli  Electric control of the magnetization in BFO/LFO superlattices
11.45 – 12.05            Silvia Casassa The CRYSTAL code
12.05 – 12.25            Ludger Wirtz  Excitonic effects in layered materials

12.25 – 14.00            lunch

Spectroscopy: chairperson Silvia Casassa
14.00 – 14.45            Barbara Brena Molecular systems
14.45 – 15.15            Peter Blaha Core-hole effects in XAS with the BSE
15.15 – 15.45            Mauro Stener NEXAFS with TDDFT

15.45 – 16.15            coffee break

16.15 – 16.35            Peter Krueger  XMCD and photoelectron diffraction of oriented molecules
16.35 – 16.55            Fabiana Da Pieve  Multiexcitonic effects and spin-orbital excitations in RIXS
16.55 – 17.15            Jan Macutkevic Terahertz and broadband spectroscopy of nanocarbons


Wednesday 17th of September
Parallel sessions for WG 1-5, in 2 sets of 1.5 hours, to allow people to participate in different WG.
Venue: auditorium Coubertin 03
9.00 - 10.30   WG 2 Spectroscopy part 1 WG2 agenda for WAM meeting
11.00 - 12.30 WG 2 Spectroscopy part 2
Minute of the meeting
Venue: auditorium Coubertin 04
9.00 - 10.30   WG 1 Correlation  WG1 agenda for WAM meeting
Venue: auditorium Coubertin 05
9.00 - 10.30   WG 3 Time Resolved
Minute of the meeting
11.00 - 12.30 WG 5 Experiment  WG5 agenda for WAM meeting
Venue: auditorium Coubertin 03
14.00 - 15.00 Management Committee meeting