4th Meeting of the CCN

Meeting Report

The 4th biennial meeting of the Code Centres Network, 29 – 31 July 2015, was held at IAEA Headquarters in Vienna, Austria. The Scientific Secretaries were Hyun-Kyung CHUNG and Bastiaan BRAAMS (Atomic and Molecular Data Unit, IAEA).

The mission of the IAEA Atomic and Molecular (AM) data unit (Unit) is to provide internationally recommended numerical databases on atomic, molecular and plasma-material interaction data (AM/PMI) for fusion applications. Unfortunately, it is extremely difficult to find even evaluated data, let alone recommended data. Since 2012 the Unit has collaborated with AM physicists to increase AM data evaluation and uncertainty quantification (UQ) activities in the field. In July 2014 the Unit organized a joint workshop at ITAMP (NSF-funded Institute of Theoretical Atomic, Molecular and Optical Physics, Harvard-Smithsonian Center for Astrophysics, Cambridge, MA, USA) to address the issues of Uncertainty Assessment for Theoretical AM Scattering Data and as a result, a technical document on Guidelines for Uncertainty Estimates for Theoretical AM Data was developed.

Our activities are in accordance with an increasing effort in the Engineering and Physical Sciences communities to establish mathematical and statistical foundations of verification, validation and uncertainty quantification of complex models and simulations; for example see a National Research Council (NRC) report on this topic. In June 2015 the Unit attended a BIPM Workshop on Measurement Uncertainty in order to address the UQ activities in the theoretical AM sciences.

In addition to AM data, the Unit wants to support UQ activities for theoretical PMI data. The present Technical Meeting (TM) of the International Code Centre Network (CCN) on Simulations of Plasma-Material Interaction Experiments will bring together experts involved in PMI data to discuss the current status and future directions of the UQ activities for theoretical PMI data. In order to make this meeting relevant to fusion the meeitng will focus on PMI related to hydrogen retention. The relevant topics will be uncertainties with interatomic potentials, DFT simulations, MD simulations, KMC simulations and Rate simulations for hydrogen retention and migration in fusion material. The meeting will proceed with presentations by participants on uncertainties associated with PMI data followed by discussion sessions on UQ methods and procedures.

CCN 4 group photo

Agenda

Wednesday, 29 July 2015

09:30 – 09:50Opening, Introductions, Adoption of Agenda
09:50 – 10:00Bastiaan BRAAMS (IAEA)
Meeting Objectives
10:00 – 10:40Roberto CAPOTE (IAEA)
Unified Monte Carlo: An evaluation method combining experimental and modelling uncertainties
[presentation (pdf: 1.6 MB)]
10:40 – 11:00Coffee Break
11:00 – 11:30Hyun-Kyung CHUNG (IAEA)
IAEA Coordinated Activities on Uncertainty Quantification of Atomic and Molecular Data
[presentation (pdf: 1.1 MB)]
11:30 – 12:10OTSUKA Naohiko (IAEA)
Experimental nuclear reaction data uncertainties - needs, concepts and documentation
12:10 – 14:00Lunch
14:00 – 14:40Udo VON TOUSSAINT (Max Planck Institute for Plasma Physics, Garching, Germany)
Uncertainty quantification for Plasma and Plasma Wall Interaction models
[presentation (pdf: 1.3 MB)]
14:40 – 15:20KATO Daiji (National Institute for Fusion Science, Japan)
DFT calculations of vacancy formation energies and interaction energies with hydrogen atoms in tungsten
[presentation (pdf: 2.7 MB)]
15:20 – 15:40Coffee Break
15:40 – 16:20Yves FERRO (Physique des Interactions Ioniques et Moléculaires (PIIM), Aix-Marseille Université (AMU), France)
Simulating PMI experiments from Density Functional Theory calculations: the example of tungsten
16:20 – 17:00Bastiaan BRAAMS (IAEA)
Uncertainty assessment for calculated atomic, molecular and nuclear data and implications for GUM
[presentation (pdf: 686.9 KB)]

Thursday, 30 July 2015

09:00 – 09:40Gábor CSÁNYI (Department of Engineering, University of Cambridge, United Kingdom)
Interatomic potentials with error bars
[presentation (pdf: 4.1 MB)]
09:40 – 10:20Takuji ODA (College of Nuclear Engineering, Seoul National University, South Korea)
Uncertainties in modeling of diffusion of hydrogen interacting with traps in bcc metals
[presentation (pdf: 1.5 MB)]
10:20 – 10:40Coffee Break
10:40 – 11:20OHSAWA Kazuhito (Kyushu University, Japan)
Unique phenomena of tungsten associated with fusion reactor: uncertainties of stable hydrogen configuration trapped in a tungsten vacancy
[presentation (pdf: 1.3 MB)]
11:20 – 12:00Predrag KRSTIĆ (Princeton Plasma Physics Laboratory, United States of America)
Quantum or Classical Molecular Dynamics?
[presentation (pdf: 13.0 MB)]
12:00 – 13:40Lunch
13:40 – 14:20Duc NGUYEN-MANH (Culham Centre for Fusion Energy, United Kingdom)
Nano-cluster defects in irradiated W&W alloys: Uncertainty quantification assessment from multi-scale modelling
[presentation (pdf: 3.6 MB)]
14:20 – 15:00Brian WIRTH (Department of Nuclear Engineering, University of Tennessee, United States of America)
An approach to multiscale modeling plasma surface interactions in tungsten, with a framework for uncertainty quantification
[presentation (pdf: 2.7 MB)]
15:00 – 15:30Coffee Break
15:30 – 16:15Discussion (all): Uncertainty Quantification of Electronic Structure Calculations
16:15 – 17:00Discussion (all): Uncertainty Quantification of Interatomic Potentials

Friday, 31 July 2015

09:00 – 10:30Discussion (all): Uncertainty Quantification of Molecular Dynamics
10:30 – 11:00Coffee Break
11:00 – 12:30Discussion (all): Uncertainty Quantification of Multi-scale Modeling
12:30 – 13:50Lunch
13:50 – 15:00Summary and Discussion on Future Work; Adjournment of Meeting

Presentations

Bastiaan BRAAMS (Centrum Wiskunde and Informatica, Netherlands)
Meeting Objectives

Bastiaan BRAAMS (Centrum Wiskunde and Informatica, Netherlands)
Uncertainty assessment for calculated atomic, molecular and nuclear data and implications for GUM
[presentation (pdf: 686.9 KB)]

Roberto CAPOTE (IAEA)
Unified Monte Carlo: An evaluation method combining experimental and modelling uncertainties
[presentation (pdf: 1.6 MB)]

Hyun-Kyung CHUNG (National Fusion Research Institute, South Korea)
IAEA Coordinated Activities on Uncertainty Quantification of Atomic and Molecular Data
[presentation (pdf: 1.1 MB)]

Gábor CSÁNYI (Department of Engineering, University of Cambridge, United Kingdom)
Interatomic potentials with error bars
[presentation (pdf: 4.1 MB)]

Yves FERRO (Physique des Interactions Ioniques et Moléculaires (PIIM), Aix-Marseille Université (AMU), France)
Simulating PMI experiments from Density Functional Theory calculations: the example of tungsten

KATO Daiji (National Institute for Fusion Science, Japan)
DFT calculations of vacancy formation energies and interaction energies with hydrogen atoms in tungsten
[presentation (pdf: 2.7 MB)]

Predrag KRSTIĆ (Princeton Plasma Physics Laboratory, United States of America)
Quantum or Classical Molecular Dynamics?
[presentation (pdf: 13.0 MB)]

Duc NGUYEN-MANH (Culham Centre for Fusion Energy, United Kingdom)
Nano-cluster defects in irradiated W&W alloys: Uncertainty quantification assessment from multi-scale modelling
[presentation (pdf: 3.6 MB)]

Takuji ODA (College of Nuclear Engineering, Seoul National University, South Korea)
Uncertainties in modeling of diffusion of hydrogen interacting with traps in bcc metals
[presentation (pdf: 1.5 MB)]

OHSAWA Kazuhito (Kyushu University, Japan)
Unique phenomena of tungsten associated with fusion reactor: uncertainties of stable hydrogen configuration trapped in a tungsten vacancy
[presentation (pdf: 1.3 MB)]

OTSUKA Naohiko (IAEA)
Experimental nuclear reaction data uncertainties - needs, concepts and documentation

Udo VON TOUSSAINT (Max Planck Institute for Plasma Physics, Garching, Germany)
Uncertainty quantification for Plasma and Plasma Wall Interaction models
[presentation (pdf: 1.3 MB)]

Brian WIRTH (Department of Nuclear Engineering, University of Tennessee, United States of America)
An approach to multiscale modeling plasma surface interactions in tungsten, with a framework for uncertainty quantification
[presentation (pdf: 2.7 MB)]