October 11
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8:00 am
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Lecture 1
"Fundamentals of Density-Functional Theory” Instructor: D. Donadio, UC Davis |
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9:30 am
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Tutorial 1
“Simulations with QE” Instructors: D. Donadio, F. Bononi |
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11:15 am
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Coffee Break
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11:30 am
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Seminar 1
“Light-Matter Interactions in Aqueous Systems: Insights from Molecular Modeling" Speaker: Davide Donadio. UC Davis |
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12:30 am
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Lunch and Networking Event 1
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1:30 pm
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Lecture 2
"Post-Processing for Materials Properties” Instructor: M. Buongiorno Nardelli, UNT |
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3:00 pm
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Tutorial 2
“Advanced QE Simulations and PAOFLOW” Instructors: M. Buongiorno Nardelli, F. Cerasoli |
october 12
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8:00 am
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Lecture 3
“Continuum Models of Solvation” Instructor: O. Andreussi, UNT |
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9:30 am
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Tutorial 3
“Simulations with Environ” Instructors: O. Andreussi and F. Bononi |
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11:15 am
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Coffee Break
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11:30 am
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Seminar 2
“A quantum multiscale modeling of light-induced biological function: dream or reality?” Speaker: Benedetta Mennucci, University of Pisa |
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12:30 am
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Lunch and Networking Event 2
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1:30 pm
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Lecture 4
“Electrified Interfaces” Instructor: O. Andreussi, UNT |
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3:00 pm
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Tutorial 4
“Advanced Environ Simulations” Instructors: O. Andreussi, F. Bononi, E. Bainglass |
October 13
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8:00 am
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Lecture 5
“Quantum Embedding Electronic Structure Methods” Instructor: M. Pavanello, Rutgers University-Newark |
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9:30 am
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Tutorial 5
“Basic Workflows with QE in Python: QEpy” Instructors: M. Pavanello, A. Genova |
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11:15 am
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Coffee Break
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11:30 am
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Seminar 3
“Composite Methods, Fragmentation and Embedding” Speaker: Lucas Visscher, Amsterdam, The Netherlands |
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12:30 pm
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Lunch and Networking Event 3
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1:30 pm
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Lecture 6
“Embedding in Quantum ESPRESSO” Instructor: M. Pavanello, Rutgers University-Newark |
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3:00 pm
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Tutorial 6
“Advanced Embedding Simulations with QE: eDFTpy” Instructors: M. Pavanello, A. Genova |
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4:45 pm
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Concluding Remarks and Best Student Awards
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