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arXiv:2607.07734

Variational Gaussian Wave-Packet Dynamics from Constrained Classical Trajectory Bundles

T. Hasegawa

Published Jul 7, 2026• 0 citations
arXivHTMLPDF

Abstract

Variational Gaussian wave-packet dynamics is usually obtained by restricting quantum evolution to Gaussian wave packets. We instead construct finite-$N$ dynamics for a labeled bundle of classical trajectories under a constraint fixing the symplectic-area scale of its covariance. At finite $N$, the bundle itself is the dynamical state: it may be non-Gaussian, and the potential force on each trajectory is evaluated from the full potential without a local harmonic approximation. For sequences whose initial empirical distributions approach a smooth Gaussian density as $N \to \infty$, the limiting relative motion becomes linear and preserves Gaussianity. With the area scale set to $\hbar/2$, the limiting centroid and width equations coincide with those of the Gaussian time-dependent variational principle, and the limiting phase-space density coincides with the corresponding Gaussian Wigner density for matched initial data. Here $N$ counts trajectories, not orders in a Moyal or $\hbar$ expansion. This phase-space correspondence reveals two complementary constructions of the same Gaussian dynamics: a variational reduction of quantum evolution and the Gaussian large-$N$ limit of a constrained classical trajectory bundle.

DOI
10.48550/arxiv.2607.07734

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Variational Gaussian wave-packet dynamics is usually obtained by restricting quantum evolution to Gaussian wave packets. We instead construct finite-NNN dynamics for a labeled bundle of classical trajectories under a constraint fixing the symplectic-area scale of its covariance. At finite NNN, the bundle itself is the dynamical state: it may be non-Gaussian, and the potential force on each trajectory is evaluated from the full potential without a local harmonic approximation. For sequences whose initial empirical distributions approach a smooth Gaussian density as N→∞N \to \inftyN→∞, the limiting relative motion becomes linear and preserves Gaussianity. With the area scale set to ℏ/2\hbar/2ℏ/2, the limiting centroid and width equations coincide with those of the Gaussian time-dependent variational principle, and the limiting phase-space density coincides with the corresponding Gaussian Wigner density for matched initial data. Here NNN counts trajectories, not orders in a Moyal or ℏ\hbarℏ expansion. This phase-space correspondence reveals two complementary constructions of the same Gaussian dynamics: a variational reduction of quantum evolution and the Gaussian large-NNN limit of a constrained classical trajectory bundle.
The dynamics of quantum systems can be approximated by the time propagation of Gaussian wave packets. Applying a time dependent variational principle, the time evolution of the parameters of the coupled Gaussian wave packets can be calculated from a set of ordinary differential equations. Unfortunately, the set of equations is ill behaved in most practical applications, depending on the number of propagated Gaussian wave packets, and methods for regularization are needed. We present a general method for regularization based on applying adequate nonholonomic inequality constraints to the evolution of the parameters, keeping the equations of motion well behaved. The power of the method is demonstrated for a nonintegrable system with two degrees of freedom.
The wave packet dynamics in atomic systems and in Bose-Einstein condensates is investigated by means of a time-dependent variational principle. The wave packets are assumed to be parametrized by a set of time-dependent parameters. The time evolution of the parameters of the coupled Gaussian wave packets can be calculated from a set of ordinary differential equations, as obtained from the time-dependent variational principle. Unfortunately, the set of equations is ill-behaved in most practical applications, depending on the number of propagated Gaussian wave packets, and methods for regularization are needed. A general method for regularization based on applying adequate nonholonomic inequality constraints to the evolution of the parameters, keeping the equations of motion well-behaved is presented. The power of the method is demonstrated for a non-integrable system with two degrees of freedom. The Gaussian wave packet (GWP) method is applied to the three-dimensional hydrogen atom. The regularization based on the introduction of Kustaanheimo-Stiefel coordinates and a fictitious time is performed. The regularization implies a transition from the three-dimensional physical position space to a four-dimensional parameter space, spanned by the Kustaanheimo-Stiefel coordinates. The regularization is accompanied by a restriction on physically allowed wave functions. The Coulomb potential is transformed to a harmonic potential and GWPs are the exact solutions, provided they fulfill the restriction. The effect of the restriction on the four-dimensional GWP is discussed and it is shown that the GWPs can satisfy the restriction if the Gaussian parameter space is reduced in a certain way. The exact analytic evolution of the restricted GWP is presented, and the expansion of a localized initial wave function in the restricted Gaussian basis set and its analytic propagation in the fictitious time are shown. Symmetry subspaces with conserved magnetic quantum number m and with conserved angular momentum quantum numbers l,m are treated separately. The method is also applied to the non-integrable H atom in in a homogeneous magnetic field and in perpendicular external electric and magnetic fields. The evolution of the wave packets is determined by the constrained time-dependent variational principle. The numerical results are compared to numerically exact values and show excellent agreement. Another class of systems where the variational Gaussian wave packet method yields good results are cold gases. In this thesis Bose-Einstein condensates are investigated, where in addition to the common short-range contact interaction two different long-range interactions, viz. a laser induced gravity-like 1/r-interaction or a magnetic dipole-dipole interaction are present. The dynamics as resulting from the time-dependent extended Gross-Pitaevskii equation for Bose-Einstein condensates with attractive 1/r-interaction is investigated with both the GWP method and numerically exact calculations. It is shown that these condensates exhibit signatures known from the nonlinear dynamics of autonomous Hamiltonian systems. The two stationary solutions created in a tangent bifurcation at a critical value of the scattering length are identified as elliptical and hyperbolical fixed points, corresponding to stable and unstable stationary states of the condensate. The stable stationary state is surrounded by elliptical islands, corresponding to condensates periodically oscillating in time, whereas condensate wave functions in the unstable region undergo a collapse within finite time. For negative scattering lengths below the tangent bifurcation no stationary solutions exist, i.e., the condensate is always unstable and collapses. The dynamics of condensates with inter-atomic magnetic dipole-dipole interaction is investigated in the mean field limit using a Gaussian trial function. The anisotropy of the magnetic dipole-dipole interaction breaks the spherical symmetry and for ordered dipoles an effectively two-dimensional system with cylindrical symmetry is obtained. Special attention is payed to the regularity of the dynamics and it is shown that a transition from regular to chaotic motion takes place with increasing energy where regions of regular and chaotic motion coexist. It is shown that stable modes exist at energies high above the saddle point energy, i.e. at energies where a collapse of the condensate is expected.
We find a relationship between the dynamics of the Gaussian wave packet and the dynamics of the corresponding Gaussian Wigner function from the Hamiltonian/symplectic point of view. The main result states that the momentum map corresponding to the natural action of the symplectic group on the Siegel upper half space yields the covariance matrix of the corresponding Gaussian Wigner function. This fact, combined with Kostant’s coadjoint orbit covering theorem, establishes a symplectic/Poisson-geometric connection between the two dynamics. The Hamiltonian formulation naturally gives rise to corrections to the potential terms in the dynamics of both the wave packet and the Wigner function, thereby resulting in slightly different sets of equations from the conventional classical ones. We numerically investigate the effect of the correction term and demonstrate that it improves the accuracy of the dynamics as an approximation to the dynamics of expectation values of observables.
The computational cost of describing a general quantum system fully coupled by anharmonic interactions scales exponentially with the system size. Thus, an efficient basis representation of wave functions is essential, and when it comes to the large-amplitude motion of high-dimensional systems, the dynamic bases of Gaussian functions are often employed. The time dependence of such bases is determined from the variational principle or from classical dynamics; the former is challenging in implementation due to singular matrices, while the latter may not cover the configuration space relevant to quantum dynamics. Here we describe a method using Quantum Trajectory-guided Adaptable Gaussian (QTAG) bases "tuned"-including the basis position, phase, and width-to the wave function evolution, thanks to the continuity of the probability density in the course of the quantum trajectory dynamics. Thus, an efficient basis in configuration space is generated, bypassing the variational equations on the parameters of the Gaussians. We also propose a time propagator with basis transformation by projections which lends efficiency and stability to the QTAG dynamics, as demonstrated on standard tests and the ammonia inversion model.
The quantum evolution of the Wigner function for Gaussian wave packets generated by a non-Hermitian Hamiltonian is investigated. In the semiclassical limit $\ensuremath{\hbar}\ensuremath{\rightarrow}0$ this yields the non-Hermitian analog of the Ehrenfest theorem for the dynamics of observable expectation values. The lack of Hermiticity reveals the importance of the complex structure on the classical phase space: The resulting equations of motion are coupled to an equation of motion for the phase-space metric---a phenomenon having no analog in Hermitian theories.
Nondispersive wave packets in a fictitious time variable are calculated analytically for the field-free hydrogen atom. As is well known by means of the Kustaanheimo-Stiefel transformation the Coulomb problem can be converted into that of a four-dimensional harmonic oscillator, subject to a constraint. This regularization makes use of a fictitious time variable, but arbitrary Gaussian wave packets in that time variable in general violate that constraint. The set of ``restricted Gaussian wave packets'' consistent with the constraint is constructed and shown to provide a complete basis for the expansion of states in the original three-dimensional coordinate space. Using that expansion arbitrary localized Gaussian wave packets of the hydrogen atom can be propagated analytically and exhibit a nondispersive periodic behavior as functions of the fictitious time. Restricted wave packets with and without well-defined angular momentum quantum numbers are constructed. They will be used as trial functions in time-dependent variational computations for the hydrogen atom in static external fields in the subsequent paper [T. Fab\ifmmode \check{c}\else \v{c}\fi{}i\ifmmode \check{c}\else \v{c}\fi{}, J. Main, and G. Wunner, Phys. Rev. A 79, 043417 (2009)].