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International Journal of Quantum Chemistry

Padé approximants to the evolution operator through the Lippmann Schwinger variational principle

Fernando Calamante, Horacio Grinberg

Published May 5, 1995• 0 citations
Publisher

Abstract

Abstract Using the connection between the evolution operator and the stationary value of the Lippmann–Schwinger functional, approximations to this operator are obtained using diagonal Padé approximants. A harmonic oscillator with a non‐hermitean perturbation proportional to powers of the bosonic creation operator is considered and its evolution operator is evaluated. The poles of the spectral representation obtained by this method are compared to both: the ones of the usual perturbative expansion and those of the exact solution. Extensions to Hermitian Hamiltonians are discussed, involving the necessity of inverting more complex operators in the calculation of the Fourier transform. However, the approximation obtained by this procedure becomes exactly unitary. © 1995 John Wiley & Sons, Inc.

DOI
10.1002/qua.560540302

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The most realistic situations in quantum mechanics involve the interaction between two or more systems. In the most of reliable models, the form and structure of the interactions generate differential equations which are, in the most of cases, almost impossible to solve exactly. In this paper, using the Schwinger Quantum Action Principle, we found the time transformation function that solves exactly the harmonic oscillator interacting with a set of other harmonic coupled oscillators. In order to do it, we have introduced a new special set of creation and annihilation operators which leads directly to the \emph{dressed states} associated to the system, which are the real quantum states of the interacting \emph{\textquotedblleft field-particle\textquotedblright} system. To obtain the closed solution, it is introduced in the same foot a set of \emph{normal mode} creation and annihilation operators of the system related to the first ones by an orthogonal transformation. We find the eigenstates, amplitude transitions and the system spectra without any approximation. At last, we show that the Schwinger Variational Principle provides the solutions in a free representation way.
For a two state system coupled to each other by a nonzero matrix element Δ and to the bath arbitrarily, the generalized master equation is derived by applying the well-known projection operator techniques to the quantum Liouville equation. The time-dependent rate kernel is expressed by an infinite summation of the perturbative terms in Fourier–Laplace space. The Schwinger’s stationary variation principle in Hilbert space is extended to Liouville space and then applied to the resummation of the rate kernel. The Cini–Fubini-type trial state vector in Liouville space is used to calculate the variational parameters. It is found that the resulting stationary value for the rate kernel in Fourier–Laplace space is given by the [N,N−1]–Padé approximants, in the N-dimensional subspace constructed by the N perturbatively expanded Liouville space vectors. The (first-order) simplest approximation satisfying the variational principle turns out to be equal to the [1,0] Padé approximant instead of the second-order Fermi golden rule expression. Two well-known approximations, the noninteracting blip approximation (NIBA) and nonadiabatic approximation, are discussed in the context of the [1,0] Padé approximants, based on the variational principle. A higher-order approximation, [2,1] Padé approximant, is also briefly discussed.
We develop a systematic method of operator perturbation theory in the Heisenberg picture, which is the formal analog of time-independent stationary-state perturbation theory in the Schr\"odinger picture. However, we use the eigenoperators and operator eigenfrequencies to calculate the time evolution of the dynamical variables of interest. The spectrum of the unperturbed Hamiltonian is assumed to be discrete. The method is especially well-suited for treating systems where the unperturbed Hamiltonian represents noninteracting fermions and/or bosons, and therefore, we illustrate the method using the exactly solvable model of Jaynes and Cummings: a single two-level atom interacting with a single quantized field mode. The time evolution of these operator solutions is shown to be unitary order by order in powers of the interaction strength. We find that the time evolution of exact operator solutions is well approximated for significantly longer times by the time evolution of this method's operator solutions than by the time evolution of the same operator solutions calculated using the Dyson expansion. We also demonstrate that time-dependent operator solutions are very convenient for computing quantities such as correlation functions.
We apply an algebraic technique to describe the evolution of a parametric harmonic oscillator forced by a constant quartic potential. As the first step, we make use of iterative Bogolubov transformations (IBT) to incorporate information from the anharmonic part of the interaction in a nonperturbative form, yielding a unitary time-evolution operator. Later on, we make use of first-order perturbation theory to deal with that part of the interaction which was not incorporated previously. We show numerically that the resulting time-evolution operator is closer to unitarity than is the one obtained if no IBT is applied. The quantum fluctuations of position and momentum are evaluated for “the ground” state. Squeezing and correlation effects are observed. © 1997 John Wiley & Sons, Inc.
Abstract Chapter 4 has introduced the functional integral representation of the quantum statistical operators and thus, formally, evolution in imaginary or Euclidean time. By contrast, to calculate the evolution operator and the scattering S-matrix elements, quantities relevant to particle physics, it is necessary to make a continuation from imaginary to real time. However, the representation of the S-matrix follows from additional considerations. To illustrate the power of the formalism, we show how to recover the perturbative expansion of the scattering amplitude, some semi-classical approximations, and the eikonal approximation. When the asymptotic states at large time are eigenstates of the harmonic oscillator, instead of free particles, the holomorphic formalism becomes useful. A simple generalization of the path integral of Chapter 4 leads to the corresponding path integral representation of the S-matrix. In the case of the Bose gas, the evolution operator is then given by a holomorphic field integral. A parallel formalism leads to an analogous representation for the evolution operator of a system of non-relativistic fermions.