The 4th Biennial Technical Meeting of the International Atomic and Molecular Code Centre Network

Technical Meeting of the Code Centre Network on Simulations of Plasma-Material Interaction Experiments

29-31 July 2015, IAEA Headquarters (Room C0343), Vienna, Austria

Meeting Objectives

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 is being 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. A report will be prepared by us and participants after the TM. (Please refer to report of the previous CCN meeting for a reference.)

Agenda and Presentations

Wednesday 29 July 2015

09:30 - 09:50 Opening, Introductions, Adoption of Agenda
09:50 - 10:00 Bas Braams: Meeting Objectives
10:00 - 10:40 Roberto Capote: Unified Monte Carlo: An evaluation method combining experimental and modelling uncertainties
11:00 - 11:30 Hyun-Kyung Chung: IAEA Coordinated Activities on Uncertainty Quantification of Atomic and Molecular Data
11:30 - 12:10 Naohiko Otsuka: Experimental nuclear reaction data uncertainties - needs, concepts and documentation

14:00 - 14:40 Udo von Toussaint: Uncertainty quantification for Plasma and Plasma Wall Interaction models
14:40 - 15:20 Daiji Kato: DFT calculations of vacancy formation energies and interaction energies with hydrogen atoms in tungsten
15:40 - 16:20 Yves Ferro, Simulating PMI experiments from Density Functional Theory calculations: the example of tungsten
16:20 - 17:00 Bas Braams, Uncertainty assessment for calculated atomic, molecular and nuclear data and implications for GUM

Thursday 30 July 2015

09:00 - 09:40 Gábor Csányi: Interatomic potentials with error bars
09:40 - 10:20 Takuji Oda: Uncertainties in modeling of diffusion of hydrogen interacting with traps in bcc metals
10:40 - 11:20 Kazuhito Ohsawa, Unique phenomena of tungsten associated with fusion reactor: uncertainties of stable hydrogen configuration trapped in a tungsten vacancy
11:20 - 12:00 Predrag Krstic: Quantum or Classical Molecular Dynamics?

13:40 - 14:20 Duc Nguyen-Manh: Nano-cluster defects in irradiated W&W alloys: Uncertainty quantification assessment from multi-scale modelling
14:20 - 15:00 Brian Wirth: An approach to multiscale modeling plasma surface interactions in tungsten, with a framework for uncertainty quantification
15:30 - 16:15 Discussion on Uncertainty Quantification of Electronic Structure Calculations
16:15 17: 00 Discussion on Uncertainty Quantification of Interatomic Potentials

Friday 31 July 2015

09:00 - 10:30 Discussion on Uncertainty Quantification of Molecular Dynamics
11:00 - 12:30 Discussion on Uncertainty Quantification of Multi-scale Modeling
13:50 - 15:00 Summary and Discussion on Future work
15:00 - Adjournment of Meeting