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.
Authors
- Alexey V. Akimov (ORCID: https://orcid.org/0000-0002-7815-3731)
Institutions
- University at Buffalo, State University of New York (US)
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