Monday 15th to Friday 19th September 2014
REGISTRATION
| Monday 15th September 2014 | |
| 8:30 - 8:50 and 10:50 - 11:10 | Royal School of Mines (RSM) / Department of Materials |
MORNING SESSIONS : RSM - Room G20
Coffee Break : Royal School of Mines (RSM) / Department of Materials - Room G20 | corridor
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Monday 15th | Tuesday 16th | Wednesday 17th | Thursday 18th | Friday 19th |
| 9:00 - 9:55 | Translation symmetry, Space groups, Bloch functions, Fermi energy R. Orlando |
The structure of the CRYSTAL code G. Mallia |
Spin polarized solutions. Spin densities and related quantities R. Orlando |
From bulk to surface. Relaxation and reconstruction. A two-periodic system: Graphene. B. Montanari |
Localized crystalline orbitals and related quantities L. Bernasconi |
| 9:55 - 10:50 | Hamiltonians and basis sets N. M. Harrison |
Geometry optimisation of solids A. Erba |
Local defects in crystalline materials G. Mallia |
Nanotubes S. Casassa |
Post-HF techniques and the CRYSCOR project S. Casassa |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
| 11:10 - 12:05 | Total energy calculation and SCF convergence tools N. M. Harrison |
Vibrational frequencies calculation and tools for their analysis R. Orlando |
One-electron properties F. Corà |
Dielectric properties. CPHF/CPKS A. Erba |
Excited states. TD-DFT L. Bernasconi |
| 12:05 - 12:55 | CRYSTAL input/output. Basic features. Scripts G. Mallia |
CRYSTAL14: an introduction to the new capabilities R. Orlando |
CRYSTAL in parallel: replicated and distributed (MPP) data I. Bush |
The effect of pressure: equations of state; bulk modulus; elastic constants M. Alfredsson |
Quantum transport in nanojunctions A. Ferretti |
AFTERNOON SESSIONS : Chemistry/Biochemistry Building
Coffee Break: Department of Chemistry - Chemistry Cafe' (Room 232)
Poster Session: Department of Chemistry - Chemistry Cafe' (Room 232)
Basic tutorials : Room 311 – Biochemistry Building
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Monday 15th | Tuesday 16th | Wednesday 17th | Thursday 18th | Friday 19th |
| 14:30 - 16:15 | Geometry input & geometry editing | Total energy (Single-point calculation) | 13:00 - 15:45 Lunch & Poster Session |
Vibrational frequencies | Basic modelling of surfaces and defects |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | ||
| 16:45 - 18:30 | Basis set input & basis set editing | Geometry optimisation | 16:00 ...Self-guided Tour | One-electron properties. TOPOND: electon densisty analysis | Basic modelling of defects |
Advanced tutorials : Room 310 – Biochemistry Building
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Monday 15th | Tuesday 16th | Wednesday 17th | Thursday 18th | Friday 19th |
| 14:30 - 16:15 | Magnetic properties | Geometry optimisation and vibrational frequencies calculation |
13:00 - 15:45 Lunch & Poster Session |
Nanotube systems | CRYSCOR |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | ||
| 16:45 - 18:30 | Magnetic properties | Geometry optimisation and vibrational frequencies calculation |
16:00 ...Self-guided Tour | Dielectric properties | CRYSCOR |
EVENING
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Monday 15th | Tuesday 16th | Wednesday 17th | Thursday 18th | Friday 19th |
| 20:30 | Social Dinner |
Contact
Before contacting us with a question about MSSC2014 please check our Frequently Asked Questions page. If your question is not answered on this page then you can email Dr Giuseppe Mallia