Convolutional restricted Boltzmann machine (CRBM) correlated variational wave function for the Hubbard model on a square lattice: Mott metal-insulator transition

TL;DR

This paper introduces a convolutional restricted Boltzmann machine (CRBM) based variational wave function for the Hubbard model, efficiently capturing correlations and accurately describing the Mott transition on a square lattice.

Contribution

The paper presents a novel CRBM-based variational wave function that outperforms previous methods in modeling the Hubbard model, with improved efficiency and accuracy in capturing the Mott transition.

Findings

CRBM wave function outperforms long-range backflow-Jastrow wave functions.

Identifies a first-order Mott transition at a critical U.

Spin gapped antiferromagnetic order emerges spontaneously.

Abstract

We use a convolutional restricted Boltzmann machine (CRBM) neural network to construct a variational wave function (WF) for the Hubbard model on a square lattice and study it using the variational Monte Carlo (VMC) method. In the wave function, the CRBM acts as a correlation factor to a mean-field BCS state. The number of variational parameters in the WF does not grow automatically with the lattice size and it is computationally much more efficient compared to other neural network based WFs. We find that in the intermediate to strong coupling regime of the model at half-filling, the wave function outperforms even the highly accurate long range backflow-Jastrow correlated wave function. Using the WF, we study the ground state of the half-filled model as a function of onsite Coulomb repulsion $U$. We consider two cases for the next-nearest-neighbor hopping parameter, e.g., $t'=0$ as well as a frustrated model case with $t'\neq 0$. By examining several quantities, e.g., double occupancy, charge gap, momentum distribution, and spin-spin correlations, we find that the weekly correlated phase in both cases is paramagnetic metallic (PM). As $U$ is increased, the system undergoes a first-order Mott transition to an insulating state at a critical $U_c$, the value of which depends upon $t'$. The Mott state in both cases is spin gapped with long range antiferromagnetic (AF) order. Remarkably, the AF order emerges spontaneously from the wave function which does not have any explicitly broken symmetry in it. Apart from some quantitative differences in the results for the two values of $t'$, we find some interesting qualitative differences in the way the Mott transition takes place in the two cases.