Improving the Computational Efficiency of the Explicit-Implicit Hybrid Solvent Model for Simulations of the Electrochemical Environment*

The development of ab initio methods for atomistic simulations of the electrochemical environment is essential for obtaining a mechanistic understanding of fundamental reactions. We have recently developed a hybrid solvent model, SOLHYBRID [1], that enables simulations of the electrochemical environment including both explicit and implicit solvents with the popular Vienna Ab initio Simulation Package (VASP). However, the high computational cost associated with the model prevents its application in large length and time scale ab initio molecular dynamics simulations. In this presentation, we will present our latest effort to accelerate SOLHYBRID simulations without significantly compromising its accuracy. This is achieved by reducing the frequency of solving the linearized Poisson-Boltzmann equation. We will showcase SOLHYBRID's new capabilities enabled by this development for the understanding of liquid/solid interface in electrocatalysis.

1.         D. Le, An Explicit-Implicit Hybrid Solvent Model for Grand Canonical Simulations of the Electrochemical Environment. ChemRvix 2023. http://dx.doi.org/10.26434/chemrxiv-2023-z2n4n