Backflow Transformations via Neural Networks for Quantum Many-Body Wave-Functions

Obtaining an accurate ground state wave function is one of the great challenges in the quantum many-body problem. In this paper, we propose a new class of wave functions, neural network backflow (NNB). The backflow approach, pioneered originally by Feynman, adds correlation to a mean-field ground state by transforming the single-particle orbitals in a configuration-dependent way. NNB uses a feed-forward neural network to learn the optimal transformation via variational Monte Carlo. NNB directly dresses a mean-field state, can be systematically improved and directly alters the sign structure of the wave-function. It generalizes the standard backflow[1] which we show how to explicitly represent as a NNB. We benchmark the NNB on a Hubbard model at intermediate doping finding that it significantly decreases the relative error, restores the symmetry of both observables and single-particle orbitals, and decreases the double-occupancy density.

1. F. Becca, L. F. Tocchio, and S. Sorella, Journal of Physics: Conference Series 145, 012016 (2009).