Workshop III: Boundary Conditions for Atomistic Simulations in Macroscopic Electrochemical Cells

Part of the Long Program Bridging the Gap: Transitioning from Deterministic to Stochastic Interaction Modeling in Electrochemistry
October 27 - 31, 2025

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 27, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)
8:55 - 9:00 Welcome and Opening Remarks

Session Chair: Clotilde Cucinotta
9:00 - 9:50
Giulia Galli (University of Chicago & Flatiron Institute)

Interfaces between water and semiconductors from first principles

10:00 - 10:15 Break
10:15 - 11:05
Jörg Neugebauer (Max Planck Institute for Sustainable Materials)

Boundary conditions for atomistic simulations: Insights, solutions and challenges

11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session

Session Chair: Clotilde Cucinotta
2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:30 Lightning Poster Round
4:30 - 6:00 Poster Session & Reception (Hosted by IPAM)

Tuesday, October 28, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)

Session Chair: Chris Anderson
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session

Session Chair: Chris Anderson
2:30 - 3:20
Davide Donadio (University of California, Davis)

Molecular Dynamics of Solutions out of Equilibrium

3:30 - 4:00 Break
4:00 - 5:00

Wednesday, October 29, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)

Session Chair: Stefan Ringe
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
Carlos Garcia-Cervera (University of California, Santa Barbara (UCSB))

Electronic Structure Models with 2d Symmetries in the presence of a uniform magnetic field

12:30 Group Photo
12:30 - 2:30 Lunch (on your own)

Afternoon Session

Working Group Reports
2:30 - 2:50 Group 1: Machine Learnt Force Fields for Electrochemistry
2:50 - 3:10 Group 2: Bridging the Gap Between Atomistic and Mesoscale Models
3:10 - 3:30 Group 3: Fluctuations and Correlations in Mesoscopic Dynamics
3:30 - 3:45 Break
3:45 - 4:05 Group 4: Method Bridging
4:05 - 4:25 Group 5: cDFT and Var frameworks update
4:25 - 4:45 Group 6: Generative AI and Configuration Sampling

Thursday, October 30, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)

Session Chair: Christoph Freysoldt
9:00 - 9:50
Alfredo Pasquarello (École Polytechnique Fédérale de Lausanne (EPFL))

Electron Transfer at Transition-Metal-Oxide/Water Interfaces

10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session

Session Chair: Christoph Freysoldt
2:30 - 3:20
3:20 - 4:00 Discussions

Friday, October 31, 2025

Morning Session
8:00 - 8:55 Check-In/Breakfast (Hosted by IPAM)

Session Chair: Thomas Swinburne
9:00 - 9:50
Christoph Freysoldt (Max Planck Institute for Sustainable Materials)

Correcting for electrostatic boundary artifacts in simulations of charged systems

10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20