Monday
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9:45 - 10:30 Principles of NMR (Thibault Charpentier) (pdf)
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10:30 - 11:00 Coffee
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11:00 - 12:30 DFT in the solid-state (Ari Seitsonen) (pdf)
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12:30 - 14:00 Lunch break
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14:00 - 18:00 Practical Session
- Example 1 SCF: Obtaining the groundstate
- Example 2 Properties: bandstructure,
charge density and DOS
- Example 3 Fixed Cell Geometry Optimisation
- Example 4 Variable Cell Geometry Optimisation
Tuesday
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9:00 - 10:00 Calculation of NMR Parameters (Jonathan Yates) (pdf)
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10:00 - 10:30 Coffee
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10:30 - 11:30 Advanced NMR (Thibault Charpentier) (pdf)
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11:30 - 13:30 Lunch break
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13:30 - 14:00 Geometry and Dynamics (Jonathan Yates) (pdf)
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14:00 - 18:00 Practical Session
- Example 1 GIPAW: a simple molecule - convergence
- Example 2 GIPAW: Silicates - and simulation of spectra
Wednesday
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9:00 - 9:30 Applications to Inorganic (Thibault Charpentier) (pdf)
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9:30 - 10:30 Vibrational Spectroscopy (Paolo Giannozzi) (pdf)
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10:30 - 11:00 Coffee
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11:00 - 11:30 Applications to Organic Materials (Jonathan Yates) (pdf)
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11:30 - 12:30 Participant Presentations
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John Hanna
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Nicolas Foliet
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Giacomo Saielli
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12:45 - 14:00 Lunch break
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Thursday
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9:00 - 9:30 Introduction to QE (Paolo Giannozzi) (pdf)
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9:30 - 10:15 Advanced DFT (Ari Seitsonen) (pdf)
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10:15 - 10:45 Coffee
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10:45 - 11:30 Pseudopotentials (Paolo Giannozzi) (pdf)
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11:30 - 12:30 Participant Presentations
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Simona Ispas
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Filipe Vasconcelos
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Sylvian Cadars
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12:30 - 14:00 Lunch break
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