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Journal of Physics A Mathematical and General

Determinantal solution of density matrix equations in time-dependent quantum mechanics. II. Harmonic perturbation

André Fortini

Published Sep 11, 1984• 2 citations
Publisher

Abstract

For pt.I see ibid. vol.16, p.3987-4000, (1983). The determinantal formalism for solving the time-dependent Schrodinger equation of the density matrix has been developed, in I, assuming a constant external perturbation. The important case of an harmonic perturbation is presented here. Detailed expressions are derived for diagonal and nondiagonal elements of the response, and the trace conservation theorem is shown to be satisfied at all times and any order. The results are again applied to the simple illustrative quantum system considered in I.

DOI
10.1088/0305-4470/17/13/016

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For pt.I see ibid. vol.16, p.3987-4000, (1983). The determinantal formalism for solving the time-dependent Schrodinger equation of the density matrix has been developed, in I, assuming a constant external perturbation. The important case of an harmonic perturbation is presented here. Detailed expressions are derived for diagonal and nondiagonal elements of the response, and the trace conservation theorem is shown to be satisfied at all times and any order. The results are again applied to the simple illustrative quantum system considered in I.
The determinantal formalism previously built up in the evolution operator problem is extended to the density matrix equation in the case, here, of a Heaviside step external perturbation, and in the presence of internal collision potential. Reduced determinantal forms, matched to those first derived for the evolution operator, are obtained and compared with both the iterative expansion and the initial Fredholm-Laplace solution. They not only exhibit the multiple transition structure of the physical response, along with the associated transition width upon expansion, but also the trace conservation requirement is shown to be satisfied at any order and all times. An illustration is given in a simplified physical system.
It is shown that the Fredholm-Laplace solution of the Schr\"odinger integral equation of the evolution operator in the cases of harmonic or constant external perturbations can be put into a physically meaningful determinantal quotient form. The solution exhibits the usual multiple transitions and corresponding linewidth upon expansion. The result lends itself fairly well to the setting up of correct tractable formulas in the important case of continuous spectra capable, for instance, of dealing with resonance phenomena. Furthermore, the determinantal form can be shown to obey the unitary requirement at all times and any order with respect to the applied field or the collision potential. An illustration is given in the simple model of a system submitted to a perturbation of constant matrix elements, in the spectral range of interest assumed of constant density of states.
This report discusses two new ideas for using perturbation methods to solve the time-independent Schrödinger equation. The first concept begins with rewriting the perturbation equations in a form that is closely related to matrix diagonalization methods. That allows a simple, compact derivation of the standard (Rayleigh-Schrödinger) equations. But it also leads to a new iterative solution method that is not based on the usual power series expansion. The iterative method can also be used when the unperturbed system is two-fold degenerate. The second concept is quite different from the first but compatible with it. It is based on the fact that one can replace the true Hamiltonian with a synthetic Hamiltonian having the same eigenvalues. This approach allows one to cancel part of the perturbation and to reduce the size of the off-diagonal matrix elements, giving better convergence of the series. These methods are illustrated by application to three perturbed harmonic oscillator problems--a 1-D oscillator with a linear perturbation, a 1-D oscillator with a quartic perturbation, and a perturbed 2-D oscillator, which involves degenerate states. The iterative method and the synthetic Hamiltonian method are shown to give significantly better results than the standard method.
It may look surprising that direct application of linear system theory to the Laplace transform of the time-dependent Schr\"odinger equation does not yield the evolution operator or density matrix in a physically reliable form, but requires a further "reduction procedure," earlier introduced in the frame of the so-called determinantal formalsim. It is shown that this procedure can in fact be viewed as a factorization of determinants intended so as to remove unexpected terms from the result.
The density equation proposed previously for the direct determination of the density matrix, i.e. for the wave mechanics without wave, is extended to a time- dependent case. The time-dependent density equation has been shown to be equivalent to the time-dependent Schrodinger equation so long as the density matrix, included as a self-contained variable, is N-representable. Formally, it is obtainable from the previous time- independent equation by replacing the energy E with ih @ @t . The perturbation theory formulas for the density equation have also been given for both the time- dependent and time-independent cases.