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

October 27 - 31, 2025


This workshop will delve into the challenges and opportunities associated with modeling electrochemical systems in a periodic supercell, which is a prerequisite for almost all practical density functional theory simulations when addressing electrochemical phenomena. Participants will explore efficient boundary conditions that accurately describe ion transport to and from the electrochemical interface within a grand canonical and thermodynamically consistent framework. Additionally, they will investigate boundary conditions and implicit solvent models for the inclusion of long-range electrostatic fields, a characteristic feature of electrochemical systems, to enhance the realism and precision of the simulations. The workshop will also revolve around the analysis of interfacial phenomena, charge transport and electron transfer across interfaces, the impact of supercell size on electrochemical behavior, and the implementation of potentiostats that are able to consistently reproduce potential fluctuations in the small supercells. This event aims to empower researchers to overcome scale-bridging challenges, advancing the precision of atomistic simulations within macroscopic electrochemical cell models.

Topics include:

  • Explore extensions to advance DFT codes for realistic electrochemical simulations within periodic supercells
  • Design of efficient boundary conditions to realistically capture the long-range nature of Coulomb interactions at electrochemical interfaces
  • Creation of new generation of ML potentials which accurately capture charge transfer and polarization
  • Efficient algorithms to make underlying PDEs to capture atomic-scale fluctuations
  • Training of interaction kernels from periodic supercell simulations

Organizing Committee

Chris Anderson (University of California, Los Angeles (UCLA))
Clotilde Cucinotta (Imperial College)
Virginie Ehrlacher (École Nationale des Ponts-et-Chaussées)
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung)
Bilge Yildiz (Massachusetts Institute of Technology)