Applying Neural Quantum States to Real-Time Electronic Dynamics

Develop and validate a framework that applies Neural Quantum States to accurately model the real-time quantum dynamics of interacting electronic systems in continuous space by extending variational Monte Carlo to time-dependent evolution, thereby enabling correlated, beyond-mean-field simulations of the time-dependent Schrödinger equation for ab initio electronic structure problems.

Background

Neural Quantum States (NQS) have recently achieved high accuracy for solving the time-independent Schrödinger equation in electronic-structure problems, providing systematically improvable wave functions that capture strong correlations. However, despite their success for ground and excited states, extending NQS to time-dependent settings has been challenging.

Capturing real-time dynamics of electronic systems in continuous space requires handling complex-valued wave functions and strong correlation effects beyond mean-field, and no established method had extended variational Monte Carlo with NQS to this regime. Addressing this gap is important for applications in quantum chemistry and condensed matter where non-equilibrium dynamics are central.