Simulating Open Quantum Dynamics with a Neural Network-Enhanced Non-Markovian Stochastic Schrödinger Equation.
Journal:
Journal of chemical theory and computation
Published Date:
Jun 4, 2025
Abstract
The non-Markovian stochastic Schrödinger equation (NMSSE) offers a promising approach for open quantum simulations owing to its low scaling complexity and suitability for parallel computing. However, its application at low temperatures faces significant convergence challenges. While short-time evolution converges quickly, long-time evolution requires a much larger number of stochastic trajectories, leading to high computational costs. To this end, we propose a scheme that utilizes neural networks to extract effective information from long-time simulations of the non-Markovian stochastic Schrödinger equation, fine-tunes the networks using converged short-time data, and predicts long-term system evolution, eliminating the influence of stochastic oscillations. By integrating convolutional neural networks (CNNs) and long short-term memory recurrent neural networks (LSTMs), along with the iterative attentional feature fusion (iAFF) technique, this approach significantly reduces the number of trajectories required for long-time simulations, particularly at low temperatures, thus substantially lowering computational costs and improving convergence. To demonstrate our approach, we investigated the dynamics of the spin-boson model and the Fenna-Matthews-Olson (FMO) complex across a range of parameter variations.
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