Understanding Machine-learned Density Functionals

4 Apr 2014Li LiJohn C. SnyderIsabelle M. PelaschierJessica HuangUma-Naresh NiranjanPaul DuncanMatthias RuppKlaus-Robert MüllerKieron Burke

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 kernels and methods of cross-validation are explored, and highly accurate energies are achieved... (read more)

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