Improving the speed of explicit-implicit hybrid solvent model for simulations of the electrochemical environmen

The development of ab initio methods for atomistic simulations of the electrochemical environment is essential for obtaining a mechanistic understanding of the fundamental reactions. We have recently developed hybrid solvent model, SOLHYBRID, that enables simulations of the electrochemical environment including both explicit and implicit solvents with the popular Vienna Ab initio Simulation Package (VASP), extending its capabilities beyond the commonly used the implicit solvent model VASPSol. However, the high computational cost associating with this model prevents it from application for large and long grand canonical ab initio molecular dynamics simulations. In this presentation, we will introduce our latest work to accelerate SOLHYBRID simulations without compromising accuracy. This is achieved by reducing the frequency of calling the VASPSol subroutine (FSOL). We will showcase SOLHYBRID's new capabilities enabled by this development for the understanding of liquid/solid interface in electrocatalysis.