Improving the efficiency of ab initio electronic-structure calculations by deep learning - Nature.com

A deep neural network method is developed to learn the density functional theory (DFT) Hamiltonian as a function of atomic structure. This approach provides a solution to the accuracy–efficiency dilemma of DFT and opens opportunities to investigate large-scal…

Jones, R. O. Density functional theory: Its origins, rise to prominence, and future. Rev. Mod. Phys.87, 897 (2015). A review article that presents the development and important applications of DF… [+1109 chars]

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