Gauging the variational optimization of projected entangled-pair states

Abstract: Projected entangled-pair states (PEPS) constitute a powerful variational ansatz for capturing ground state physics of two-dimensional quantum systems. However, accurately computing and minimizing the energy expectation value remains challenging, in part because the impact of the gauge degrees of freedom that are present in the tensor network representation is poorly understood. We analyze the role of gauge transformations for the case of a U(1)-symmetric PEPS with point group symmetry, thereby reducing the gauge degrees of freedom to a single class. We show how gradient-based optimization strategies exploit the gauge freedom, causing the tensor network contraction to become increasingly inaccurate and to produce artificially low variational energies. Furthermore, we develop a gauge-fixed optimization strategy that largely suppresses this effect, resulting in a more robust optimization. Our study underscores the need for gauge-aware optimization strategies to guarantee reliability of variational PEPS in general settings.