Stochastic representation of time-evolving neural network-based wavefunctions

Solving the time-dependent Schrödinger equation (TDSE) is pivotal for modeling nonadiabatic electron dynamics, a key process in ultrafast spectroscopy and laser-matter interactions. However, exact solutions to the TDSE remain computationally prohibitive for most realistic systems, as the Hilbert space expands exponentially with dimensionality. In this work, we propose an approach integrating the stochastic representation framework with a neural network wavefunction ansatz, a flexible model capable of approximating time-evolving quantum wavefunctions. We first validate the method on one-dimensional, single-electron systems, focusing on ionization dynamics under intense laser fields, a critical process in attosecond physics. Our results demonstrate that the approach accurately reproduces key features of quantum evolution, including the energy and dipole evolution during ionization. We further show the feasibility of extending this approach to three-dimensional systems. Due to the increased complexity of real-time simulations in higher dimensions, these results remain at an early stage and highlight the need for more advanced stabilization strategies.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-12-24
DOI
https://doi.org/10.1063/5.0304343
Primary Topic
Quantum many-body systems
Type
article
Field-Weighted Citation Impact
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article

Stochastic representation of time-evolving neural network-based wavefunctions

Weizhong Fu, Bizi Huang, Ji Chen
The Journal of Chemical Physics
Quantum many-body systems
article

Stochastic representation of time-evolving neural network-based wavefunctions

Weizhong Fu, Bizi Huang, Ji Chen
article en

Abstract

Solving the time-dependent Schrödinger equation (TDSE) is pivotal for modeling nonadiabatic electron dynamics, a key process in ultrafast spectroscopy and laser-matter interactions. However, exact solutions to the TDSE remain computationally prohibitive for most realistic systems, as the Hilbert space expands exponentially with dimensionality. In this work, we propose an approach integrating the stochastic representation framework with a neural network wavefunction ansatz, a flexible model capable of approximating time-evolving quantum wavefunctions. We first validate the method on one-dimensional, single-electron systems, focusing on ionization dynamics under intense laser fields, a critical process in attosecond physics. Our results demonstrate that the approach accurately reproduces key features of quantum evolution, including the energy and dipole evolution during ionization. We further show the feasibility of extending this approach to three-dimensional systems. Due to the increased complexity of real-time simulations in higher dimensions, these results remain at an early stage and highlight the need for more advanced stabilization strategies.

The Journal of Chemical PhysicsVol. 163(24)
Peking University (CN), Element Six (Germany) (DE)
Affordable and clean energy
Openalex Percentile: Top 32%
Quantum many-body systems
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