Programme
Monday 16th to Friday 20th September 2013
REGISTRATION
| Monday 16th September 2013 | |
| 8:30 - 8:50 and 10:50 - 11:10 | Royal School of Mines (RSM) / Department of Materials |
MORNING SESSIONS : RSM - Room G04A
Coffee Break : Royal School of Mines (RSM) / Department of Materials - Room G04A | corridor
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Monday 16th | Tuesday 17th | Wednesday 18th | Thursday 19th | Friday 20th |
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9:00 - 9:55 |
Translation symmetry, Space groups, Bloch functions, Fermi energy R. Orlando |
The structure of the CRYSTAL code R. Orlando |
From bulk to surface. Relaxation and reconstruction. B. Montanari |
Localized crystalline orbitals and related quantities C. M. Zicovich |
Excited states. TD-DFT L. Bernasconi |
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9:55 - 10:50 |
Hamiltonians and basis sets N. M. Harrison |
CRYSTAL in parallel: replicated and distributed (MPP) data I. J. Bush |
Local defects in crystalline materials G. Mallia |
Vibrational frequencies calculation and tools for their analysis R. Dovesi |
Post-HF techniques and the CRYSCOR project A. Erba |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | Coffee Break | |
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11:10 - 12:05 |
Total energy calculation and SCF convergence tools N. M. Harrison |
Geometry optimisation of solids C. M. Zicovich |
One-electron properties F. Corà |
Ab initio Thermodynamics R. Dovesi |
CRYSCOR: studied cases R. Martinez-Casado |
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12:05 - 12:55 |
CRYSTAL input/output. A. Erba |
The effect of pressure: equations of state; bulk modulus; elastic constants M. Alfredsson |
Spin polarized solutions. Spin densities and related quantities R. Orlando |
Dielectric properties. CPHF/CPKS L. Bernasconi |
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 16th | Tuesday 17th | Wednesday 18th | Thursday 19th | Friday 20th |
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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 | ||
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16:45 - 18:30 |
Basis set input & basis set editing | Geometry optimisation | 16:00 ...Self-guided Tour | One-electron properties | Basic modelling of defects |
Advanced tutorials : Room 310 – Biochemistry Building
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Monday 16th | Tuesday 17th | Wednesday 18th | Thursday 19th | Friday 20th |
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14:30 - 16:15 |
Magnetic properties | Advanced options in geometry optimisation and frequencies calculation | 13:00 - 15:45 Lunch & Poster Session |
Dielectric proper ties | CRYSCOR |
| Coffee Break | Coffee Break | Coffee Break | Coffee Break | ||
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16:45 - 18:30 |
Magnetic properties | Advanced options in geometry optimisation and frequencie s calculation | 16:00 ...Self-guided Tour | Dielectric properties | CRYSCOR |
EVENING
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Monday 16th | Tuesday 17th | Wednesday 18th | Thursday 19th | Friday 20th |
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19:00 |