Welcome
to the 10th Irish Atomistic Simulators' Meeting (IASM). This conference follows a tradition of annual meetings (IASM03, IASM04) and will be jointly hosted by the Physics (Dr. S. Sanvito) and Chemistry (Dr. G. Watson) departments of Trinity College Dublin. The conference will take place on the 19th and 20th December 2005.
The Meeting
This year's IASM will have the following format:
- Monday 19th December (09:00 to 12:00)
Demonstration and training session for the ab-initio quantum transport code Smeagol. This is an opportunity to get familiar with the code and perhaps motivate collaboration. (Venue: SNIAM Building, Computer Lab).
Monday Afternoon (14:00 to 17:30)
Talks (Venue: Lloyd building, chairman TBA).
- 14:00-14:40 D. Prendergast : First Principles calculation of the x-ray absorbtion spectra of ice and liquid water
- 14:40-15:00 É. Murray : Calculation of the Phonon Lifetime of Photoexcited Bismuth
- 15:00-15.20 J. Kohanoff : An isothermic-isobaric Langevin Thermostat for simulating nanoparticles under pressure: application to Au clusters
- 15:20-15:40 S. C. Das Pemmaraju : Investigations using the pseudopotential SIC-LSDA method into the role of n-type defects in DMS ZnO:Co
- 15:40-16:00 A. M. Teweldeberhan : Effect of Indium on the localized vibrational mode of nitrogen in GaNxAs1-x
- 16:00-16:30 Coffee
- 16:30-16:50 J. A. Larsson : Nanodiamonds
- 16:50-17:10 P. Klaver : Thermodynamics and magnetism in FeCr
- 17:10-17:30 F. Murpy Armando : Alloy scattering of n-type carriers in GexSi1-x from first principles
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Monday Evening (17:30 to 19:30)
Poster Session (Venue: SNIAM conference room)
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Monday Night (19:30-)
Conference Dinner (Venue: TBC)
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Tuesday 20th December (09:30-13:30)
Talks (Venue: INS Building, chairman TBA)
- 09:30-10:10 P. Ballone : Equilibrium polymerisation of sulfur and phosphrous: an atomistic simulation study
- 10:10-10:30 A. T. Paxton : Theory of Segregation Embrittlement of Copper
- 10:30-10:50 M. A. Oliveira : Spin-orbit coupling in LCAO DFT methods: the on-site approximation
- 10:50-11:10 D. J. Thompson : A molecular dynamics free energy study of competitive guest binding to β-cyclodextrin
- 11:10-11:40 Coffee
- 11.40-12.00 E. J. McEniry : Correlated Electron-Ion dynamics with open boundaries
- 12:00-12:20 M. Stamenova : Magneto-Mechanical Interplay in Spin Polarised Point Contacts
- 12:20-12:40 C. Toher : Effect of Self-Interaction Correction on Electron Transport in Molecules
- 12:40-13:00 A. R. Rocha : ab-initio Transport Calculations through DNA Molecules
Conference closes
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