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QUANTUM MULTISCALE

Program

​​October 11
8:00 am
Lecture 1
​"Fundamentals of Density-Functional Theory” 
Instructor: D. Donadio, UC Davis

9:30 am
Tutorial 1
“Simulations with QE”
Instructors: D. Donadio, F. Bononi

11:15 am
Coffee Break

11:30 am
 Seminar 1
​“Light-Matter Interactions in Aqueous Systems: Insights from Molecular Modeling"
​ 
Speaker: Davide Donadio. UC Davis

12:30 am
 Lunch and Networking Event 1​

1:30 pm
Lecture 2
​"Post-Processing for Materials Properties” 
Instructor: ​M. Buongiorno Nardelli, UNT

3:00 pm
Tutorial 2
​“Advanced QE Simulations and PAOFLOW”
​Instructors: M. Buongiorno Nardelli, F. Cerasoli
october 12
8:00 am
Lecture 3
“Continuum Models of Solvation”
​Instructor: O. Andreussi, UNT

9:30 am
Tutorial 3
“Simulations with Environ”
​Instructors: O. Andreussi and F. Bononi

11:15 am
Coffee Break

11:30 am
Seminar 2
​“
A quantum multiscale modeling of light-induced biological function: dream or reality?​”
Speaker: Benedetta Mennucci, University of Pisa

12:30 am
Lunch and Networking Event 2

1:30 pm
Lecture 4
“Electrified Interfaces”
​Instructor: O. Andreussi, UNT

3:00 pm
Tutorial 4
“Advanced Environ Simulations”
​Instructors: O. Andreussi, F. Bononi, E. Bainglass
October 13
8:00 am
Lecture 5
“Quantum Embedding Electronic Structure Methods”
​Instructor: M. Pavanello, Rutgers University-Newark

9:30 am
Tutorial 5
“Basic Workflows with QE in Python: QEpy”
​Instructors: M. Pavanello, A. Genova

11:15 am
Coffee Break

11:30 am
Seminar 3
“Composite Methods, Fragmentation and Embedding”
​Speaker: Lucas Visscher, Amsterdam, The Netherlands

12:30 pm
Lunch and Networking Event 3 ​

1:30 pm
Lecture 6
“Embedding in Quantum ESPRESSO”
​Instructor: M. Pavanello, Rutgers University-Newark

3:00 pm
Tutorial 6
“Advanced Embedding Simulations with QE: eDFTpy”
​Instructors: M. Pavanello, A. Genova

4:45 pm
Concluding Remarks and Best Student Awards
We are grateful to the following sponsors
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