Deep learning the Hohenberg-Kohn maps of Density Functional Theory

Javier Robledo Moreno, Giuseppe Carleo, Antoine Georges

Published 2019-11-08Version 1

A striking consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of a bijection between the local density and the ground-state many-body wave function. Here we study the problem of constructing approximations to the Hohenberg-Kohn map using a statistical learning approach. Using supervised deep learning with synthetic data, we show that this map can be accurately constructed for a chain of one-dimensional interacting spinless fermions, in different phases of this model including the strongly correlated Mott insulating phase. However, we also find that the learning is less effective across quantum phase transitions, suggesting an intrinsic difficulty in efficiently learning non-smooth functional relations. We further study the problem of directly reconstructing complex observables from simple local density measurements, proposing a scheme amenable to statistical learning from experimental data.