Accurate Self-Attention Wavefunctions at Large Scale

Abstract

Self-attention neural networks provide powerful variational wavefunctions that surpass the expressivity of traditional variational ansatze. This expressivity, however, comes with increased computational complexity, raising a pressing question about scalability -- can such wavefunctions retain their accuracy at large system sizes? We apply self-attention wavefunctions to the two-dimensional homogeneous electron gas for up to N=169 particles, obtaining energies systematically lower than state-of-the-art DMC. Direct access to the ground state wavefunction further lets us recover the full collective-mode dispersion of the liquid phase, from the small-q plasmon branch to a roton-like minimum near q=2k_F. Observables at N=91 and N=169 are in near-perfect agreement, indicating convergence to the thermodynamic limit.