Momentum Stability and Adaptive Control in Stochastic Reconfiguration

Abstract

Variational Monte Carlo (VMC) combined with expressive neural network wavefunctions has become a powerful route to high-accuracy ground-state calculations, yet its practical success hinges on efficient and stable wavefunction optimization. While stochastic reconfiguration (SR) provides a geometry-aware preconditioner motivated by imaginary-time evolution, its Kaczmarz-inspired variant, subsampled projected-increment natural gradient descent (SPRING), achieves state-of-the-art empirical performance. However, the effectiveness of SPRING is highly sensitive to the choice of a momentum-like parameter $\hat{I}¼$. The original sensitivity of $\hat{I}¼$ and the instability observed at $\hat{I}¼=1$, have remained unclear. In this work, we clarify the distinct mechanisms governing the regimes $\hat{I}¼<1$ and $\hat{I}¼=1$. We establish convergence guarantees for $0\le \hat{I}¼<1$ under mild assumptions, and construct counterexamples showing that $\hat{I}¼=1$ can induce divergence via uncontrolled growth along kernel-related directions when the step-size is not summable. Motivated by these theoretical insights and numerical observations, we further propose \textit{Principal Range Informed MomEntum SR} (PRIME-SR), a tuning-free momentum-adaptive SR method based on effective spectral dimension and subspace overlap. PRIME-SR achieves performance comparable to optimally tuned SPRING while significantly improving robustness in VMC optimization.