Improved atomistic first-principles description of structures and processes at electrochemical electrode/electrolyte interfaces

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Structures and processes at electrochemical electrode/electrolyte interfaces are not only interesting from a fundamental scientific point of view, they are also technologically relevant in the context of electrochemical energy conversion and storage. Still, the atomisticfirst-principles modelling of these structures and processes is hampered by two factors: first, the presence of liquid electrolytes requires numerically demanding statistical averages; and second, the simulation of electrochemical processes requires to control the electrode potential along a simulation, but current implementations of electronic structure codes typically keep the charge constant, not the electrode potential. In this project, we want to address both issues. We want to run extensive ab initio molecular dynamics simulations including explicit solvent molecules which shall also serve as a benchmark to validate or improve implicit solvent models. And we want to extent a counter-charge scheme we previously implemented and use it as a basis for a constant potential scheme.