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physics.chem-ph2021★ 12 cited
How Well Does Kohn-Sham Regularizer Work for Weakly Correlated Systems?
Bhupalee Kalita, Ryan Pederson, Jielun Chen +2
Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for…
physics.chem-ph2014
Understanding Machine-learned Density Functionals
Li Li, John C. Snyder, Isabelle M. Pelaschier +6
Kernel ridge regression is used to approximate the kinetic energy of non-interacting fermions in a one-dimensional box as a functional of their density. The properties of different…