We develop a pairing-based graph neural network for simulating quantum many-body systems. Our architecture augments a BCS-type geminal wavefunction with a generalized pair amplitude parameterized by a graph neural network. Variational Monte Carlo with our neural network simultaneously provides an accurate, flexible, and scalable method for simulating many-electron systems. We apply this method to two-dimensional semiconductor electron-hole bilayers and obtain accurate results on a variety of interaction-induced phases, including the exciton Bose-Einstein condensate, electron-hole superconductor, and bilayer Wigner crystal. Our study demonstrates the potential of physically-motivated neural network wavefunctions for quantum materials simulations.
@article{arxiv.2311.02143,
title = {Pairing-based graph neural network for simulating quantum materials},
author = {Di Luo and David D. Dai and Liang Fu},
journal= {arXiv preprint arXiv:2311.02143},
year = {2023}
}