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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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Ehrenfest dynamics with spontaneous localization.

Anderson A Tomaz¹, Rafael S Mattos¹, Saikat Mukherjee²

¹Aix Marseille University, CNRS, ICR, 13397 Marseille, France.

The Journal of Chemical Physics

|December 4, 2025

Summary

This summary is machine-generated.

We introduce Ehrenfest Dynamics with Spontaneous Localization (SLED), a new method for quantum dynamics. SLED offers a physically consistent way to model decoherence in mixed quantum-classical systems.

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Area of Science:

Quantum dynamics
Theoretical chemistry
Computational physics

Background:

Mixed quantum-classical methods are essential for simulating chemical processes.
Existing methods often use ad hoc decoherence corrections, lacking physical rigor.
There is a need for a consistent theoretical framework to address decoherence.

Purpose of the Study:

To develop a decoherence-corrected extension of Ehrenfest dynamics.
To provide a physically consistent alternative to current mixed quantum-classical methods.
To establish a rigorous and extensible framework for quantum dynamics.

Main Methods:

Propose Ehrenfest Dynamics with Spontaneous Localization (SLED), based on the Gisin-Percival quantum-state diffusion equation.
The electronic wave function evolves stochastically in the adiabatic energy basis, leading to trajectory-level localization.
The ensemble of trajectories reproduces Lindblad-type propagation of the reduced electronic density matrix, ensuring linearity, trace preservation, and complete positivity.

Main Results:

SLED successfully reproduces electronic populations in benchmark simulations.
The method captures essential features of coherence decay in Tully models and spin-boson Hamiltonians.
Generalizing the localization kernel is identified as crucial for accurate electron-nucleus coupling treatment.

Conclusions:

SLED provides a rigorous and extensible framework for mixed quantum-classical dynamics.
It bridges the gap between mixed quantum-classical methods and open quantum system theory.
Future work will focus on refining the localization kernel for improved accuracy.