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MSSC2010 School Programme |
REGISTRATION
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Monday 13th |
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8:30 - 8:50 |
Lecture Theatre C - Chemistry RCS |
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10:50 - 11:10 |
Lecture Theatre C - Chemistry RCS |
MORNING SESSIONS : Lecture Theatre C - Chemistry RCS
Coffee Break : Lecture Theatre C - Chemistry RCS (corridor)
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Monday 13th |
Tuesday 14th |
Wednesday 15th |
Thursday 16th |
Friday 17th |
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9:00 - 9:55 |
Translation symmetry, Space groups, Bloch functions, Fermi energy R. Orlando |
Total energy calculation and SCF convergence tools N. M. Harrison |
Local defects in crystalline materials G. Mallia |
CRYSTAL in parallel: replicated and distributed (MPP) data I. J. Bush |
Localized crystalline orbitals and related quantities L. Bernasconi |
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9:55 - 10:50 |
Hamiltonians and basis sets N. M. Harrison |
Geometry optimisation of solids C. Bailey |
From bulk to surface. Relaxation and reconstruction. B. Montanari |
The effect of pressure: equations of state; bulk modulus; elastic constants M. Alfredsson |
Post-HF techniques and the CRYSCOR project S. Casassa |
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Coffee Break |
Coffee Break |
Coffee Break |
Coffee Break |
Coffee Break |
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11:10 - 12:05 |
The structure of the CRYSTAL code G. Mallia |
One-electron properties F. Corà |
Vibrational frequencies and polarisabilities calculation. R. Orlando |
Dielectric properties. CPHF/CPKS L. Bernasconi |
Quantum transport in nanojunctions A. Ferretti |
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12:05 - 12:55 |
CRYSTAL input/output. Basic features. Scripts G. Mallia |
Spin polarized solutions. Spin densities and related quantities R. Orlando |
Ab initio Thermodynamics L. M. Liborio |
TD-DFT L. Bernasconi |
Questions from users. |
AFTERNOON SESSIONS
Basic tutorials : Room 311 - Biochemistry Building
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Monday 13th |
Tuesday 14th |
Wednesday 15th |
Thursday 16th |
Friday 17th |
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14:30 - 16:15 |
Geometry input & geometry editing |
Total energy (Single-point calculation) |
13:00 - 15:45 |
Vibrational frequencies |
Basic modelling of surfaces and defects |
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Break |
Break |
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Break |
Break |
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16:45 - 18:30 |
Basis set input & basis set editing |
Geometry optimisation |
16:00 ... |
One-electron properties |
Basic modelling of defects |
Advanced tutorials : Room 310 - Biochemistry Building
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Monday 13th |
Tuesday 14th |
Wednesday 15th |
Thursday 16th |
Friday 17th |
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14:30 - 16:15 |
Magnetic properties |
Advanced options in geometry optimisation and frequencies calculation |
13:00 - 15:45 |
Dielectric properties |
CRYSCOR |
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Break |
Break |
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Break |
Break |
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16:45 - 18:30 |
Magnetic properties |
NEB |
16:00 ... |
Dielectric properties |
CRYSCOR |
EVENING
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Monday 13th |
Tuesday 14th |
Wednesday 15th |
Thursday 16th |
Friday 17th |
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20:00 |
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