• We developed an efficient and robust fully converged constant-potential (FCP) algorithm for performing the grand canonical ensemble (GCE) modeling of electrochemical interfaces, in which the electrochemical potential is explicitly introduced and converged to a preset constant in the density functional theory (DFT) calculations. Our FCP algorithm is resistant to the numerical instability that plagues other algorithms, and it also delivers more efficient convergence than other algorithms. Moreover, our FCP implementation enables flexibility in using various computational codes and versatility in performing advanced tasks including the constant-potential enhanced-sampling molecular dynamics simulations. Our FCP code is available at GitHub, and please acknowledge our paper if you find our FCP code useful.
• More codes yet to come.