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QUANTUM MULTISCALE

Program

​​September 10

4:30 pm
Check-in at the Rutgers Inn and Conference Center (New Brunswick, NJ)


Evening
Free
September 11
8:00 am
Breakfast

8:45 am
Opening remarks

9:00 am
Introductions and flash presentations of hackathon projects

10:00 am
Hackathon begins

12:30 am
Lunch and presentations
Presentation 1: Volker B
lum "Developments in FHI-aims, ELSI, and GIMS"
​Presentation 2: Xavier Andrade "Programming GPUs from a physicist point of view"

2:30 pm
Hackathon

6:30 pm
Hackathon day 1 wrap-up and set goals for day 2

Evening
Free
September 12
8:00 am
Breakfast

8:45 am
Flash presentations about goals for day 2

9:30 am
Hackathon

12:30 pm
Lunch
Presentations 3 & 4: The Q-MS collaboration "Quantum multiscale software in python: QEpy, DFTpy, ENVIRONpy and eDFTpy"​

2:30 pm
Hackathon

6:30 pm
Hackathon day 2 wrap-up and set goals for day 3

Evening
Free
SEPTEMBER 13
8:00 am
Breakfast

8:45 am
Flash presentations about goals for day 3

9:30
Hackathon

12:30 pm
Lunch and presentations
Presentation 5: Paul Saxe "SEAMM, graphical, reproducible workflows for molecular and atomistic modeling"
​Presentation 6: Nathan Kailbart "Moving towards automated workflows"

2:30 pm
Hackathon

6:30 pm
Hackathon day 3 wrap-up and set goals for day 4

Evening
Free
SEPTEMBER 14
8:00 am
Breakfast

8:45 am
Flash presentations about goals for day 4

9:30 am
Hackathon

12:30 pm
Lunch and presentations
Presentation 7: Etienne Palos "Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry"
​Presentation 8: Alfredo Correa "The old new thing: the C++ libraries of the INQ code​"

2:30 pm
Hackathon

6:30 pm
Hackathon day 4 wrap-up and set goals for day 5

Evening
Free
SEPTEMBER 15
8:00 am
Breakfast

8:45 am
Flash presentations about goals for day 5

9:30 am
Hackathon

12:30 pm
Lunch and presentations
Presentation 9: Jorge Nochebuena "Implementation of GEM* for QM/MM calculations​"
​Presentation 10: Mouyi Weng "Barrier simulation and Raman spectroscopy simulation with implicit solvent model and electrochemical potential​"

2:30 pm
Hackathon

5:30 pm
Hackathon day 5 wrap-up

Evening
Hackathon Dinner
Speaker: TBD
SEPTEMBER 16
8:00 am
Breakfast

10:00 am
Check-out
Coffee will be available at any time during the day!
We are grateful to the following sponsors
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