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The Tutorial will be held at the Computer Laboratory of the ICTP Main Building
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Monday 17 Jan 2005
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9:00
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P.Giannozzi
Introduction to the QUANTUM-ESPRESSO package
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10:30
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--- Break ---
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11:00
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P. Giannozzi, C. Cavazzoni
QUANTUM-ESPRESSO installation
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12:30
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--- Lunch ---
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14:00
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S. de Gironcoli
Input-output description
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15:30
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--- Break ---
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16:00
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T. Kokalj
Graphical User Interface (GUI)
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Tuesday 18 Jan 2005
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9:00
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P. Giannozzi
Pseudopotentials
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10:30
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--- Break ---
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11:00
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S. de Gironcoli, M. Peressi
PWSCF - Simple examples
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12:30
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--- Lunch ---
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14:00
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T. Kokalj
XCRYSDEN
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15:30
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--- Break ---
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16:00
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S. Fabris, G. Fratesi
Post-processing and data analysis
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Wednesday 19 Jan 2005
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9:00
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S. Scandolo
Introduction to ab-initio MD
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10:30
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--- Break ---
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11:00
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C. Cavazzoni
Implementation of ab-initio MD in FPMD
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12:30
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--- Lunch ---
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14:00
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F. Baletto, C. Miranda, C. Cavazzoni, S. Scandolo
Examples: Silicon
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15:30
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--- Break ---
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16:00
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F. Baletto, C. Miranda,C. Cavazzoni, S. Scandolo
Examples: Variable cell dynamics
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Thursday 20 Jan 2005
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9:00
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P. Giannozzi, S. Fabris, G. Fratesi
Structural optimization
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10:30
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--- Break ---
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11:00
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C. Sbraccia
NEB: kinetics of rare events
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12:30
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--- Lunch ---
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14:00
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A. Dal Corso
Magnetic materials
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15:30
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--- Break ---
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16:00
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S. de Gironcoli, S. Fabris, N. Binggeli
LDA + U
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Friday 21 Jan 2005
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9:00
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S. de Gironcoli, P. Giannozzi
Phonons
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10:30
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--- Break ---
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11:00
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P. Giannozzi, S. de Gironcoli
Infrared spectra, e-ph interaction
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12:30
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--- Lunch ---
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14:00
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A. Dal Corso
Ab-initio ballistic conductance (Theory)
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15:30
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--- Break ---
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16:00
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A. Dal Corso, A. Smogunov
Complex band structures and ballistic conductance (Application)
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