Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces
Arthur Hagopian,
Marie-Liesse Doublet,
Jean-Sébastien Filhol
et al.
Abstract:Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background method (HBM) offers a straightforward approach to charge the electrochemical system within DFT simulations, but it typically requires the specification of the "active" fraction of excess electrons based on a certain choice of the electrode-electrolyte boundary location, whic… Show more
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