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arXiv:2402.13847 · Journal of Physics Conference Series

Coupled coherent states method for tunneling dynamics: an interpretative study

Frank Großmann

Published Nov 1, 2024• 1 citation
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Abstract

Abstract Numerical solutions of the time-dependent Schrödinger equation based on the variational principle may offer physical insight that cannot be gained by a solution using fixed grids in position and momentum space. Here we focus on the tunneling dynamics in a quartic double-well and the use of classical, trajectory-guided coherent states to gain insight into the workings of the coupled coherent states method developed by Shalashilin and Child [J. Chem. Phys. 113, 10028 (2000)]. It is shown that over-the-barrier classical trajectories, alone, can accurately describe the tunneling effect.

DOI
10.1088/1742-6596/2883/1/012005

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Abstract Numerical solutions of the time-dependent Schrödinger equation based on the variational principle may offer physical insight that cannot be gained by a solution using fixed grids in position and momentum space. Here we focus on the tunneling dynamics in a quartic double-well and the use of classical, trajectory-guided coherent states to gain insight into the workings of the coupled coherent states method developed by Shalashilin and Child [J. Chem. Phys. 113, 10028 (2000)]. It is shown that over-the-barrier classical trajectories, alone, can accurately describe the tunneling effect.
A previous initial value coherent state representation is applied to Gaussian wave packet propagation on one-dimensional and two-dimensional double well potentials. The method uses a basis of trajectory guided frozen Gaussian coherent states, sampled from a Monte Carlo ensemble, for numerical solutions of the quantum time dependent integro-differential Schrödinger equation. Accurate tunneling splittings are obtained. Comparisons are also made with corresponding results obtained by the Herman–Kluk semiclassical initial value representation wave packet method.
A semiclassical method of complex trajectories for the calculation of the tunneling exponent in systems with many degrees of freedom is further developed. It is supplemented with an easily implementable technique, which enables one to single out the physically relevant trajectory from the whole set of complex classical trajectories. The method is applied to semiclassical transitions of a bound system through a potential barrier. We find that the properties of physically relevant complex trajectories are qualitatively different in the cases of potential tunneling at low energy and dynamical tunneling at energies exceeding the barrier height. Namely, in the case of high energies, the physically relevant complex trajectories describe tunneling via creation of a state close to the top of the barrier. The method is checked against exact solutions of the Schrodinger equation in a quantum mechanical system of two degrees of freedom.
In this paper we compute quantum trajectories arising from Bohm’s causal description of quantum mechanics. Our computational methodology is based upon a finite-element moving least-squares method (MWLS) presented recently by Wyatt and co-workers [Lopreore and Wyatt, Phys. Rev. Lett. 82, 5190 (1999)]. This method treats the “particles” in the quantum Hamilton–Jacobi equation as Lagrangian fluid elements that carry the phase, S, and density, ρ, required to reconstruct the quantum wave function. Here, we compare results obtained via the MWLS procedure to exact results obtained either analytically or by numerical solution of the time-dependent Schrödinger equation. Two systems are considered: first, dynamics in a harmonic well and second, tunneling dynamics in a double well potential. In the case of tunneling in the double well potential, the quantum potential acts to lower the barrier, separating the right- and left-hand sides of the well, permitting trajectories to pass from one side to another. However, as probability density passes from one side to the other, the effective barrier begins to rise and eventually will segregate trajectories in one side from the other. We note that the MWLS trajectories exhibited long time stability in the purely harmonic cases. However, this stability was not evident in the barrier crossing dynamics. Comparisons to exact trajectories obtained via wave packet calculations indicate that the MWLS trajectories tend to underestimate the effects of constructive and destructive interference effects.
A semiclassical method of complex trajectories for the calculation of the tunneling exponent n systems with many degrees of freedom is further developed. It is supplemented with an easily implemented technique that enables one to single out the physically relevant trajectory from the whole set of complex classical trajectories. The method is applied to semiclassical transitions of a bound system through a potential barrier. We find that the properties of physically relevant complex trajectories are qualitatively different in the cases of potential tunneling at low energy and dynamical tunneling at energies exceeding the barrier height. Namely, in the case of high energies, the physically relevant complex trajectories describe tunneling via creation of a state close to the top of the barrier. The method is checked against exact solutions of the Schrödinger equation in a quantum-mechanical system of two degrees of freedom.
The hybrid quantum-classical approach of Burghardt and Parlant [Burghardt, I.; Parlant, G. J. Chem. Phys. 2004, 120, 3055], referred to here as the quantum-classical moment (QCM) approach, is demonstrated for the dynamics of a quantum double well coupled to a classical harmonic coordinate. The approach combines the quantum hydrodynamic and classical Liouvillian representations by the construction of a particular type of moments (that is, partial hydrodynamic moments) whose evolution is determined by a hierarchy of coupled equations. For pure states, which are at the center of the present study, this hierarchy terminates at the first order. In the Lagrangian picture, the deterministic trajectories result in dynamics which is Hamiltonian in the classical subspace, while the projection onto the quantum subspace evolves under a generalized hydrodynamic force. Importantly, this force also depends upon the classical (Q, P) variables. The present application demonstrates the tunneling dynamics in both the Eulerian and Lagrangian representations. The method is exact if the classical subspace is harmonic, as is the case for the systems studied here.
A study is provided of dynamics and dissipative tunneling in a symmetric quartic double well potential. The numerical solution for the position autocorrelation function obtained through the Wigner–Fokker–Planck equation is compared with numerically exact results of Stockburger and Mak [J. Chem. Phys. 110, 4983 (1999)]. We find that the Wigner–Fokker–Planck dynamics agree well with the numerically exact computations, they account for both quantum coherences as well as quantum tunneling phenomena. This, in contrast to the mixed quantum classical approximation, which does not perform as well.