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2018 Joint ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments

(The event has concluded. This web page serves as a record and it provides links to many of the presentations that were given in the school and workshop.)

The Abdus Salam International Centre for Theoretical Physics (ICTP) and the International Atomic Energy Agency (IAEA) will jointly organize this School and Workshop to be held at ICTP in Trieste, Italy, from 16 to 20 April 2018. The event will provide training and information exchange for computational scientists working on models and data for atomic, molecular and materials processes relevant to fusion energy research, industrial plasmas, laser-produced plasmas, astrophysical plasmas, and warm and hot dense matter. The training is aimed at advanced Ph.D. students, postdocs and other young researchers. The information exchange will span several disciplines: from molecules to materials and from method developments to data treatments. Topics related to energetic events and excited electronic states are emphasized throughout the programme. The schedule features lectures by international experts, invited and contributed research talks, posters and discussion sessions, with ample time available for interaction and discussions.

Dates: 16 to 20 April 2018

Location: ICTP - Miramare, Trieste, Italy

Deadline: 24 November 2017. Late applications not requesting financial support can be considered while space permits.

ICTP Activity Website (event smr3197).

ICTP Activity Announcement (A3 Poster).

Applications for participation are due by Friday 24 November 2017. After 24 November the organizers will commit the budget and the housing allocation. Late applications by highly qualified persons can be considered as long as space permits, but the organizers will not be able to provide financial support for late applicants. Interested persons may contact the Directors through for instructions about a late application. There is no registration fee for attending the event and accommodation at ICTP or in the vicinity is available at low cost.

We encourage applications from around the world. In order to apply please access the online application form at the ICTP activity website. A scientific contribution (normally a poster, but some may be selected for a talk) is expected from each participant. Applicants are requested to attach a one-page abstract of their contribution in the Research Abstract sub-section under Professional Data when completing the online application form.

A number of poster prizes will be awarded, courtesy of the journal Physical Chemistry Chemical Physics (PCCP). The poster boards have dimension 1.25m (height) by 1.22m (width), so they can accommodate an A0 poster in either portrait or landscape mode.

Directors: Bastiaan J. Braams (CWI, Amsterdam, Netherlands), Hyun-Kyung Chung (Gwangju Institute of Science and Technology, Korea), Gábor Csányi (University of Cambridge, UK), Attila G. Császár (MTA-ELTE Complex Chemical Systems Research Group, Budapest, Hungary) and Anna I. Krylov (University of Southern California, Los Angeles, USA).
Local organizer: George Thompson (ICTP).
IAEA officer: Christian Hill (Nuclear Data Section, IAEA).
Administrative support: Ms Doreen Sauleek, Ms Margherita Di Giovannantonio (ICTP).


For advice about visiting ICTP and travel to Trieste please first see the Visit ICTP web page and note in particular the information there about visas, transportation, accommodation and services at the Centre. Also note the campus map under At ICTP and start at this Google Map for the broader view.

For housing issues participants should primarily communicate with For other issues please communicate with the conference secretary or with one of the directors as appropriate.

There are two ICTP guesthouses, Adriatico and Galileo, and we recommend to all participants to seek accommodation first in one of those guesthouses. These and other housing options are described on the ICTP Accommodation web page. The Galileo Guesthouse is next to the ICTP main building (the Leonardo da Vinci Building) just above (east of) Miramare Park and the Adriatico Guesthouse is on the beach just north of Miramare Park. The two are separated by about 700m walking distance and about 20m vertical distance. The lectures for this event are being held in the main building, so participants that do not look forward to a short walk in the morning at this event should ask to stay in Galileo if possible. (ICTP runs a Campus Shuttle Service between Adriatico and the main building, but it cannot always handle the load.)

Most air itineraries to ICTP go through Rome or Munich to Trieste Friuli Venezia Giulia Airport (TRS). Some participants may find it attractive to fly to Venice instead, even spend a day there, and then use train service or a rental car to get to ICTP. Participants should note the excellent bus connection from TRS airport to ICTP (line 51, get off at Grignano) and from Trieste train station to ICTP (line 6). Coming from the airport on line 51 to its Grignano stop one walks down the hill to the Adriatico Guesthouse or one walks along the Strada Costiera towards the ICTP main complex and the Galileo Guesthouse. Coming from Trieste on line 6 one gets off at its final stop (Grignano Beach) for Adriatico or one is very alert and manages to get off at the earlier stop at the ICTP main complex for Galileo. See the links to Airport Transit, Train Service and Trieste Local Buses on the ICTP Transportation page for more information.


Atomic and molecular processes, plasma-material interaction and material properties are extremely important in plasma applications including fusion energy research, astrophysical science, laser- produced plasmas and other plasma environments and their investigation requires sophisticated methods for electronic structure computations and nuclear dynamics. Electronic structure theory is at the core of all investigations and one common thread throughout the applications for plasma environments is the need to consider excited electronic states. Essentially every atomic or molecular collision process that is of interest has the possibility of charge transfer, and it means that at least two electronic states are relevant, while for the case of electron-atom and electron-molecule collisions there is no a priori bound to the number of relevant electronic states. For high energy particle-material interactions, including radiation damage processes, the treatment of electronic excitation is a particular challenge that is the subject of active fundamental work. A second common thread that will be emphasized in this school and workshop is the need to provide uncertainty estimates for computed data. In many cases development of the basic tools for uncertainty assessment for computed data is a topic of active research.

A broad community is involved in the development of atomic, molecular and materials data for plasma applications, ranging from those that do fundamental methods development to those that perform the best possible applied computations. Both on the side of methods development and on the side of applications there is significant overlap between the molecular and the materials side, especially as fundamental electronic structure methods for atoms and molecules are increasingly being applied for materials as well. The school and workshop will assemble a cross section of this broad community. The programme will feature lectures on fundamental methods, a few survey talks on applications, and contributed talks and posters ranging from methods development to significant applications.



The desired participants by application are researchers working in the field of modelling and simulation of atomic, molecular and plasma-material interaction processes and related materials properties in connection with fusion energy research, astrophysical science, laser- produced plasmas and other plasma environments. Some participants will come from a plasma applications background, but then they need to be acquainted already with computational methods in atomic, molecular or materials science, so familiar with relevant electronic structure theory, quantum dynamics or molecular dynamics approaches. Other participants will come from theoretical atomic, molecular or materials science and for those participants we expect that their work is concerned with or at least is relevant to applications in a plasma context. The event is not for beginning PhD students, but it could be valuable for established researchers that want to broaden their outlook.

Applications for participation are accepted through the ICTP webpage for this event. A scientific contribution (normally a poster, but some may be selected for a talk) is expected from each participant. Applicants are requested to attach a one-page abstract of their contribution in the Research Abstract subsection under Professional Data.


Invited speaker Professor Robin Santra of Center for Free-Electron Laser Science - DESY and Department of Physics, University of Hamburg, Germany, will also present an ICTP Institute Colloqium on Tuesday 17 April on the topic Atoms in Intense Light Fields.


Invited speaker Professor Nimrod Moiseyev of Technion in Israel will organize a mini-course on Resonances in Nature based on his book Non-Hermitean Quantum Mechanics (CUP, 2011). The event will take place on Wednesday and Thursday afternoons after the main programme of talks. The mini-course is concerned with resonance phenomena as appear in different fields of atomic, molecular and optical sciences. In exercises participants will run interactive codes that explain the resonance tunneling phenomenon.

In order to take full advantage of this event participants should have MATLAB (from MathWorks, Inc.) installed on their laptop. The zip folder NHQM-Tutorial contains tutorial tasks in the file ‘tutorial.pdf’ and MATLAB files (with file extension ‘.m’). For doing the tutorial tasks these MATLAB files must be copied to a directory on the user's laptop and then MATLAB must be run from this directory. Please see the NHQM Tutorial Instructions for more information and a screenshot.



All participants have the opportunity to present a poster and some contributors also have a speaker slot (O). Posters will remain up throughout the week.


The active link for each speaker name goes to a pdf file of the presentation.

All events take place in the Leonardo da Vinci Building (the ICTP main building). The talks are in the Budinich Lecture Hall. Invited talks (I) are allocated 30 minutes and contributed talks (O) are allocated 15 minutes.

Monday 16 April 2018 / Day 1
08:30 – 09:00 Registration (Leonardo Building, main lobby, ground floor); continued during the breaks
09:00 – 09:20 B. J. Braams, C. Hill and G. Thompson: Opening
09:20 – 10:30 Session 1a, Atoms and molecules I: G. Worth (I), A. I. Krylov (I). Chair: Braams
10:30 – 11:00 Break
11:00 – 12:30 Session 1b, Electronic structure of materials I: D. Trinkle (I), S. Fritzsche (I), E. Meyer (O). Chair: Von Toussaint
12:30 – 14:00 Lunch
14:00 – 15:00 Session 1c, Warm dense matter I: H.-K. Chung (I), M. Das (O). Chair: Foulkes
15:00 – 15:30 Break
15:30 – 17:30 Poster session (posters will remain up)
17:30 – 19:00 Welcome reception
Tuesday 17 April 2018 / Day 2
09:00 – 10:30 Session 2a, Nuclear dynamics in materials I: Zhi Zeng (I), A. De Vita (I), Xiaochun Li (O). Chair: Csányi
10:30 – 11:00 Break
11:00 – 12:30 Session 2b, Atoms and molecules II: M. Head-Gordon (I), N. Moiseyev (I), J. Zs. Mezei (O). Chair: Krylov
12:30 – 14:00 Lunch
14:00 – 15:30 Session 2c, Warm dense matter II: Zengxiu Zhao (I), A. Baczewski (I), Jiayu Dai (O). Chair: Chung
15:30 – 16:30 Break and Posters
16:30 – 18:00 ICTP Institute Colloquium by R. Santra: Atoms in Intense Light Fields
Wednesday 18 April 2018 / Day 3
09:00 – 10:30 Session 3a, Atoms and molecules III: J. Tennyson (I), R. Santra (I), Zs. Benda (O). Chair: Jagau
10:30 – 11:00 Break
11:00 – 12:30 Session 3b, Warm dense matter III: Ping Zhang (I), J. Kohanoff (I), Jing Zhao (O). Chair: Z. Zhao
12:30 – 14:00 Lunch
14:00 – 15:30 Session 3c, Nuclear dynamics in materials II: U. von Toussaint (I), J. Kermode (I), T. Mondal (O). Chair: Oda
15:30 – 16:00 Break
16:00 – 17:30 Side event on Resonances in Nature by N. Moiseyev. Posters still up.
Thursday 19 April 2018 / Day 4
09:00 – 10:30 Session 4a, Electronic structure of materials II: J. Subotnik (I), T. Hickel (I), M. Vinodkumar (O). Chair: Trinkle
10:30 – 11:00 Break
11:00 – 12:30 Session 4b, Atoms and molecules IV: Th. Jagau (I), M. Ruberti (I), W. Skomorowski (O). Chair: Tennyson
12:30 – 14:00 Lunch
14:00 – 15:15 Session 4c, Nuclear dynamics in materials III: G. Csányi (I), Yong Hou (O). Poster awards. Chair: Krylov
15:15 – 15:45 Break
15:45 – 17:30 Side event on Resonances in Nature by N. Moiseyev. Posters still up.
Friday 20 April 2018 / Day 5
09:00 – 10:30 Session 5a, Warm dense matter IV: B. Ziaja-Motyka (I), M. Foulkes (I), H. Larsson (O). Chair: Chung
10:30 – 11:00 Break
11:00 – 12:10 Session 5b, Nuclear dynamics in materials IV: T. Oda (I), C. Hill (I). Chair: Csányi
12:10 – 14:00 Lunch
14:00 – 15:30 Session 5c, Atoms and molecules V: B. J. Braams (I), Closing discussion. Chair: Braams
15:30 Close of Meeting


The event is held on the ICTP campus, which is located next to Miramare Park and Castle, about 7 km from the centre of Trieste.

Image courtesy, credit and/or copyright (c) ICTP. Source: ICTP Media Centre (> Picture Galleries > ICTP Campus).


See the A+M Data Unit Workshops web page for information about earlier joint ICTP-IAEA events in the area of atomic, molecular and materials data for plasma and fusion applications.

See the ICTP Scientific Calendar for more information about conferences, workshops and other activities organized by ICTP in Trieste and elsewhere.

The present event has been advertised on several meetings lists (thank you!) and these lists may be a good source of information about many other events of related interest.