IAEA Technical Meeting on Ab Initio Based Methods for Plasma Material Interaction in Fusion Devices: Agenda and Presentations

IAEA Headquarters, Vienna, 14-15 December 2011

Wednesday, 14 December 2011

09:30 - 09:50

R. A. Forrest, B. J. Braams: Welcome and Introductions

Session I. Chair: P. Krstic

09:50 - 10:40	R. Schneider: Plasma-Wall Interaction in Fusion: Overview and Challenges for Predictive Modeling
10:40 - 11:00	Break
11:00 - 11:50	R. J. Harrison: Computational Chemistry Trends Relevant for Plasma-Material Interaction
11:50 - 12:40	G.-H. Lu: Ab Initio-Based Modeling of Hydrogen and Helium Behaviours in Plasma Facing Materials and its Connections to Edge Plasma Simulation

12:40 - 14:00

Lunch

Session II. Chair: R. Schneider

14:00 - 14:50	S. Irle: Density Functional Tight-Binding Molecular Dynamics for Chemical Sputtering Simulations
14:50 - 15:30	K. Nordlund: Comparisons of DFT-MD, TB-MD and Classical MD Calculations of Radiation Damage and Plasma-Wall Interactions
15:30 - 16:00	Break
16:00 - 16:40	P. Krstic: Validation, Verification and Uncertainty Quantification of the PMI Calculations: D on C-Li-O
16:40 - 17:10	J. W. Davis: Highlights from the Preceeding Meeting on Improving the Database for Physical and Chemical Sputtering
17:10 - 17:30	All: Discussion

19:30 -

Social dinner (outside VIC)

Thursday, 15 December 2011

Session III. Chair: K. Nordlund

09:00 - 09:30	K. Ohya: Molecular Dynamics Study of Hydrogen and Hydrocarbon Interactions with Carbon and Beryllium Deposits
09:30 - 10:00	A. Ito: Modeling of Potential with Downfolding Method
10:00 - 10:30	R. Schneider: Multi-Scale Modeling of Hydrogen Transport in Porous Graphite
10:30 - 11:00	Break
11:00 - 12:30	All: Discussion

12:30 - 14:00

Lunch

Session IV. Chair: B. J. Braams

14:00 - 14:20	B. J. Braams: Start of Discussion: PMI Issues for the A+M Data Unit
14:20 - 17:30	All: Science needs and meeting recommendations

Participants:
Front row: K. Ohya, P. Krstic, R. Schneider, S. Irle, B. J. Braams, G.-H. Lu, J. Burgdoerfer, H.-K. Chung
Back row: A. Ito, J. W. Davis, I. Cernusak, K. Nordlund, R. J. Harrison.