Fast, Accurate, and Scalable Fermionic Neural Networks via Translation Equivariance

Abstract

We demonstrate that designing a neural quantum state to be an exact eigenstate of the Hamiltonian's symmetries significantly improves both training speed and final variational energy. For the 2D electron gas, we design TorFormer, a neural network wavefunction which is an exact eigenstate of the total momentum. TorFormer describes both the Fermi liquid and Wigner crystal with no supervision and significantly outperforms Psiformer-based references up to large system sizes. For $r_s=30.0$ and $40.0$ at $N=91$, we compare TorFormer trained for $8\mathrm{K}$ steps against the previous best NQS, which required $100\mathrm{K}$ training steps. Our improvement to the total energy at $r_s=40.0$, excluding the trivial Madelung part, is $0.12\%$---enormous compared to the tiny differences separating phases. Relative to Slater-Jastrow-backflow diffusion Monte Carlo, TorFormer's energy decrease is roughly $9.8$ times that of the previous best NQS. Our work demonstrates that neural quantum states can both accurately and efficiently solve large-scale problems.

7 pages, 5 figures, comments welcome!