Continuum models of solvation have played a crucial role in quantum chemistry simulations and are now starting to be popular for the computational characterization of solvated, possibly electrified, interfaces. Some recent advances in the field have opened the possibility of modeling heterogeneous catalysis and electrochemistry in a first-principles-based framework, where the multiscale nature of the developed approaches provides a significant reduction of the computational burden while retaining a good accuracy. Nonetheless, extending continuum approaches to condensed-matter simulations present some non-trivial issues, related to the complexity of the electrostatic problem in charged two-dimensional interfaces and to the open structure of many crystalline substrates. Here we will present some of our recently proposed approaches to overcome these limitations, thus allowing the inexpensive simulation of electrochemical processes.

Continuum embedding methods for electrolytes solutions in condensed-matter simulations

2019 Spring National Meeting

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