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cond-mat.mtrl-sci2018
Managing uncertainty in data-derived densities to accelerate density functional theory
Andrew T. Fowler, Chris J. Pickard, James A. Elliott
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applic…
cond-mat.mtrl-sci2017★ 22 cited
Mesoscale simulations of confined Nafion thin films
Peter Vanya, Jonathan Sharman, James A. Elliott
The morphology and transport properties of thin films of the ionomer Nafion, with thicknesses on the order of the bulk cluster size, have been investigated as a model system to exp…