Challenges for ab initio molecular dynamics simulations of electrochemical interfaces

The modelling of electrochemical interfaces between a liquid electrolyte and an electrode from a quantum chemical perspective is typically done by performing ab initio molecular dynamics simulations. Thus the statistically nature of the electrolyte structure can be taken into account by performing the proper averages. However, in order to obtain reliable results for such electrochemical interfaces, the simulations should be performed for sufficiently large systems and sufficiently long times under potential control. These requirements lead to significant challenges for running such simulations which will be addressed in this contribution, together with possible approaches to address these challenges.