Constant Potential Molecular Dynamics for Electrochemical Interface

A unique feature of electrochemical system is that it is connected to electrode, which has a fixed potential during elementary steps of chemical reactions. As such, the electrons in the electrochemical system need to be treated with grand canonical ensemble. I will present our efforts in developing/implementing methods for constant potential molecular dynamics (CP-MD) for both DFT and machine learning force field (MLFF). I will also show their applications to improve the understanding of electrochemical system, such as oxygen reduction