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Solid-liquid interfaces are at the heart of many modern-day technologies andprovide a challenge to many materials simulation methods. A realisticfirst-principles computational study of such systems entails the inclusion ofsolvent effects. In this work we implement an implicit solvation model that hasa firm theoretical foundation into the widely used density-functional codeVASP. The implicit solvation model follows the framework of joint densityfunctional theory. We describe the framework, our algorithm and implementation,and benchmarks for small molecular systems. We apply the solvation model tostudy the surface energies of different facets of semiconducting and metallicnanocrystals and the S$_{\text{N}} 2$ reaction pathway. We find that solvationreduces the surface energies of the nanocrystals, especially for thesemiconducting ones and increases the energy barrier of the S$_{\text{N}} 2$reaction.

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways