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Learn advanced computational methods for addressing electrostatic boundary artifacts in charged system simulations through this 47-minute conference talk. Explore how to correct finite-size effects when modeling electron transfer events and charging at the atomic scale using density functional theory (DFT), which is limited to systems of a few hundred atoms but must account for long-range electrostatic interactions. Discover strategies for deriving corrections for finite-size artifacts when modeling localized charges, and understand how these corrections significantly reduce finite-size effects in a controlled manner. Examine the prospects of mapping medium-range electrostatic effects at the DFT level to scalable models, focusing on how electronic structure theory encompasses both metallic and dielectric screening simultaneously. Gain insights into why capturing local polarization is crucial for developing flexible, consistent, and transferable coarse-grained electrostatic models, while understanding the challenges posed by non-locality of screening at the quantum level and the need to disentangle short-range and long-range potential fluctuations in electrochemical systems.
