Stable direct dynamics with quantum potential: Lorentzian trajectory basis function is all you need

Quantum trajectory methods-such as those based on the de Broglie-Bohm and multiple-interacting-worlds formulations-offer conceptually appealing alternatives to conventional wavefunction-based quantum mechanics. A persistent challenge in their practical implementation is the instability of the quantum potential, particularly in low-density regions. This work introduces a strategy to enable stable, robust trajectory-based quantum dynamics by constructing the probability density via superposition of Lorentzian-shaped trajectory basis functions (TBFs). Compared to commonly used Gaussian TBFs, Lorentzian functions feature a cusp at the origin and slower asymptotic decay, resulting in bounded and smooth quantum potentials and well-behaved quantum forces. A general principle is proposed for selecting TBFs suitable for constructing quantum potentials in trajectory-based simulations. These findings offer a promising direction for improving the stability of quantum trajectory integration and may benefit a wide class of coupled-trajectory and quantum-classical methods. The proposed TBFs also merit consideration across diverse quantum simulation domains, including wavepacket propagation and electronic structure theory.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-11-03
DOI
https://doi.org/10.1063/5.0289091
Citations
1
Primary Topic
Quantum chaos and dynamical systems
Type
article
Field-Weighted Citation Impact
1.32
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article

Stable direct dynamics with quantum potential: Lorentzian trajectory basis function is all you need

Alexey V. Akimov
1 citations
The Journal of Chemical Physics
Quantum chaos and dynamical systems
1.32
article

Stable direct dynamics with quantum potential: Lorentzian trajectory basis function is all you need

Alexey V. Akimov
article en
1 citations

Abstract

Quantum trajectory methods-such as those based on the de Broglie-Bohm and multiple-interacting-worlds formulations-offer conceptually appealing alternatives to conventional wavefunction-based quantum mechanics. A persistent challenge in their practical implementation is the instability of the quantum potential, particularly in low-density regions. This work introduces a strategy to enable stable, robust trajectory-based quantum dynamics by constructing the probability density via superposition of Lorentzian-shaped trajectory basis functions (TBFs). Compared to commonly used Gaussian TBFs, Lorentzian functions feature a cusp at the origin and slower asymptotic decay, resulting in bounded and smooth quantum potentials and well-behaved quantum forces. A general principle is proposed for selecting TBFs suitable for constructing quantum potentials in trajectory-based simulations. These findings offer a promising direction for improving the stability of quantum trajectory integration and may benefit a wide class of coupled-trajectory and quantum-classical methods. The proposed TBFs also merit consideration across diverse quantum simulation domains, including wavepacket propagation and electronic structure theory.

The Journal of Chemical PhysicsVol. 163(17)
University at Buffalo, State University of New York (US)
Openalex Percentile: Top 15%
Quantum chaos and dynamical systems
1.32
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