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

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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.

Original languageEnglish
Article number171102
JournalJournal of Chemical Physics
Volume163
Issue number17
DOIs
StatePublished - Nov 7 2025

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