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physics.comp-ph2018★ 11 cited
Efficient prediction of 3D electron densities using machine learning
Mihail Bogojeski, Felix Brockherde, Leslie Vogt-Maranto +4
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across diffe…
physics.comp-ph2018★ 128 cited
Quantifying Density Errors in DFT
Eunji Sim, Suhwan Song, Kieron Burke
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a…