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Time-dependent variational principle for quantum dynamics in the Schrodinger-picture

Fred Cooper, So-Young Pi

Published Jan 1, 1986• 1 citation
OpenAlex

Abstract

Starting with the exact variational formulation of quantum mechanics (or quantum field theory) in the Schroedinger picture, and using Gaussian trail wave functions, an exact functional Schroedinger equation is obtained. The time-dependent Hartree-Fock approximation is obtained and extended to many oscillators and to field theory. The problem of quantum roll, in which an initial Gaussian wave packet starting at an unstable classical equilibrium point evolves in time, is treated using this formalism. Quantum tunnelling is also studied. (LEW)

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Starting with the exact variational formulation of quantum mechanics (or quantum field theory) in the Schroedinger picture, and using Gaussian trail wave functions, an exact functional Schroedinger equation is obtained. The time-dependent Hartree-Fock approximation is obtained and extended to many oscillators and to field theory. The problem of quantum roll, in which an initial Gaussian wave packet starting at an unstable classical equilibrium point evolves in time, is treated using this formalism. Quantum tunnelling is also studied. (LEW)
In order to understand dynamics in the Heisenberg picture, a study is made of ordinary single particle quantum mechanics where the methods used can be compared with solving the Schroedinger equation numerically. The methods are generalized to field theory. Both analytic and numerical strategies are developed for solving the Heisenberg equations on a time lattice. The time development of an initial gaussian wave function is considered in various potentials in order to study both quantum tunnelling phenomena and the quantum roll. 9 refs., 1 fig. (LEW)
We investigate variational principles for the approximation of quantum dynamics that apply for approximation manifolds that do not have complex linear tangent spaces. The first one, dating back to McLachlan [Mol. Phys. 8, 39–44 (1964)], minimizes the residuum of the time-dependent Schrödinger equation, while the second one, originating from the lecture notes of Kramer and Saraceno [Geometry of the Time-Dependent Variational Principle in Quantum Mechanics, Lecture Notes in Physics Vol. 140 (Springer, Berlin, 1981)], imposes the stationarity of an action functional. We characterize both principles in terms of metric and symplectic orthogonality conditions, consider their conservation properties, and derive an elementary a posteriori error estimate. As an application, we revisit the time-dependent Hartree approximation and frozen Gaussian wave packets.
We develop methodology for performing time dependent quantum mechanical calculations by representing the wave function as a sum of Gaussian wave packets (GWP) each characterized by a set of parameters such as width, position, momentum, and phase. The problem of computing the time evolution of the wave function is thus reduced to that of finding the time evolution of the parameters in the Gaussians. This parameter motion is determined by minimizing the error made by replacing the exact wave function in the time dependent Schrödinger equation with its Gaussian representation approximant. This leads to first order differential equations for the time dependence of the parameters, and those describing the packet position and the momentum of each packet have some resemblance with the classical equations of motion. The paper studies numerically the strategy needed to achieve the best GWP representation of time dependent processes. The issues discussed are the representation of the initial wave function, the numerical stability and the solution of the differential equations giving the evolution of the parameters, and the analysis of the final wave function. Extensive comparisons are made with an approximate method which assumes that the Gaussians are independent and their width is smaller than the length scale over which the potential changes. This approximation greatly simplifies the calculations and has the advantage of a greater resemblance to classical mechanics, thus being more intuitive. We find, however, that its range of applications is limited to problems involving localized degrees of freedom that participate in the dynamic process for a very short time. Finally we give particular attention to the notion that the GWP representation of the wave function reduces the dynamics of one quantum degree of freedom to that of a set of pseudoparticles (each represented by one packet) moving according to a pseudoclassical (i.e., classical-like) mechanics whose ‘‘phase space’’ is described by a position and momentum as well as a complex phase and width.
A time-dependent many-body theory for many-particle systems is formulated using the functional Schrödinger picture. Taking a Gaussian trial wave functional and using the variational principle, the equations of motion are obtained. The equations of motion are solved in the small oscillation regime to yield the generalized RPA results. The electron–hole excitation, the collective plasma oscillation for the paramagnetic state, the Stoner excitation and the spin wave for the ferromagnetic state are derived and discussed. As a further test on the versatility of the present method, the formalism is applied to the bound states of the exciton problem and shown to yield the governing equation in a straightforward manner.
Explicitly time-dependent Hamiltonians are ubiquitous in applications of quantum theory. It is therefore necessary to solve the time-dependent Schrödinger equation directly. The system’s dynamics is associated with a unitary time-evolution operator (a propagator), formally given as an infinite Dyson series. Time-dependent observables are invariant under unitary time-dependent transformations, where it is sometimes useful to transform the time-evolution from the states into the corresponding operators. This is carried out in part (in full) by transforming to the interaction (Heisenberg) picture. The corresponding equations of motion for the time-dependent operators are introduced. For quadratic potential energy functions, the time evolution of quantum expectation values coincides with the corresponding classical dynamics. This is demonstrated and analyzed in detail for Gaussian wave packets and a coherent state. Finally, we derive exact and approximate expressions for time-dependent transition probabilities and transition rates between quantum states. The validity of time-dependent perturbation theory is analyzed by comparison to exact dynamics.