Program FA 2023
2023 Quantum Multiscale Hackathon
Confirmed Participants
Paesani group, UCSD
MATERIALab, Boise State
Pavanello group, Rutgers
Marzari group, EPFL
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 pm |
Lunch and presentations
Presentation 1: Volker Blum “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 am |
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 Wrap-up |
5:30 pm |
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!
