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International Journal of Modern Physics B

UNIFIED VARIATIONAL PRINCIPLES FOR THE VON NEUMANN, MASTER AND BOLTZMANN-BLOCH EQUATIONS AND THE T-MATRIX

Masumi Hattori, Huzio Nakano

Published Apr 30, 1995• 0 citations
Publisher

Abstract

The variational principle of irreversible processes, which was previously presented for the von Neumann equation as a stationarity problem and then converted into a maximum problem by contracting the density matrix perturbatively, is reinvestigated w.r.t. the contraction of the density matrix. The present contraction relies on the T-matrix theory of scattering, where no perturbational consideration enters. By taking the electron transport in solids as a typical example, the contraction is performed in two steps: the even component of the density matrix as to time reversal is eliminated first and then the off-diagonal elements in the scheme of diagonalizing the unperturbed Hamiltonian. The maximum problem thus obtained is for the diagonal elements of the odd component of the density matrix. The maximum condition gives the master equation, which is reduced to the Boltzmann-Bloch equation in the scheme of one-body picture. It is noticeable in this equation that the collision term is given in terms of the T-matrix in scattering theory.

DOI
10.1142/s0217979295000525

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The variational principle of irreversible processes, which was previously presented for the von Neumann equation as a stationarity problem and then converted into a maximum problem by contracting the density matrix perturbatively, is reinvestigated w.r.t. the contraction of the density matrix. The present contraction relies on the T-matrix theory of scattering, where no perturbational consideration enters. By taking the electron transport in solids as a typical example, the contraction is performed in two steps: the even component of the density matrix as to time reversal is eliminated first and then the off-diagonal elements in the scheme of diagonalizing the unperturbed Hamiltonian. The maximum problem thus obtained is for the diagonal elements of the odd component of the density matrix. The maximum condition gives the master equation, which is reduced to the Boltzmann-Bloch equation in the scheme of one-body picture. It is noticeable in this equation that the collision term is given in terms of the T-matrix in scattering theory.
Quantum variational principle of irreversible processes is generalized to the systems under the uniform magnetic field. For the electron transport in impurity potentials as a typical example, contractions of the density matrix are performed without any approximation in two steps; first the off-diagonal part of the density matrix is eliminated and subsequently the even part with respect to time reversal. In consequence the maximum principle is derived for the odd part of the diagonal elements of the density matrix. This means the contraction of the density matrix brings about irreversibility. The variational principle is shown to be closely related to that for the conventional Boltzmann–Bloch equation and is regarded as its fundamental version. The dependences of the density matrix on the magnetic field and wave number are discussed.
Generalized master equations determining the time dependence of both diagonal and off-diagonal density matrix elements are derived. The equations are valid for systems of arbitrary size and initial conditions, and have all the generality of the von Neumann equation for the density matrix. They are general enough for use in determining all higher-order contributions to transport coefficients. Their advantage over the von Neumann equation is that they are in forms suited to reduction by time-independent many-body approximation techniques.
The methods developed by Prigogine and his colleagues are applied to the study of quantum mechanical systems. The density matrix is divided into a slowly varying and an oscillatory part, and asymptotic equations are established for the elements of this matrix. In the representation in which the unperturbed hamiltonian is diagonal, these equations take a particularly simple form for weakly coupled systems: the matrix elements lying on diagonals parallel to the principal diagonal undergo separate transformations. A particular case is that of the diagonal elements themselves; for these the well-known Pauli equations are obtained. As an illustrative example the problem of the frictional forces on an oscillator immersed in a thermostat is considered in detail. The frictional forces introduced by Langevin and Lorentz are special cases of this.
The density operator of the arbitrary physical system must be positive definite. Employing the general master equation technique which preserves this property, we derive equations of motion for the density operator of an active atom which interacts collisionally with the reservoir of perturber atoms. The obtained general relations applied to the two-level atom yield Bloch-Boltzmann equations (BBE) which, as it is the case with master equation approach, are linear in the matrix elements of the active-atom density operator. The obtained BBE guarantee that positivity is preserved, which needs not to be the case with the results known from literature. We argue that our results are the correct ones and as such should be used in practical applications. Moreover, the structure and the terms which appear in our set of BBE seem to allow simpler and more straightforward physical interpretation.
The propagation of a fast particle in a low-density gas at thermal equilibrium is studied in the context of quantum mechanics. A quantum master equation in the Redfield form governing the reduced density matrix of the particle is derived explicitly from first principles. Under some approximations, this equation reduces to the linear Boltzmann equation. The issue of the positivity of the time evolution is also discussed by means of a Lindblad form. The Born and Markov assumptions underlying these equations, as well as other approximations regarding the bath correlation function, are discussed in detail. Furthermore, all these master equations are shown to be equivalent with each other if the density matrix of the particle is diagonal in the momentum basis, or if the collision rate is independent of the particle momentum.
By means of the time-smoothing method developed in the previous papers of this series, the quantum kinetic equation is derived from the principles of statistical mechanics. In this paper, we avoid the BBGKY hierarchy; instead we use the Liouville-von Neumann equation for the time-smoothed density matrix. The Boltzmann distribution function is defined in terms of this time-smoothed density matrix. The present scheme may be applied to strong-coupling systems even if they are not in near equilibrium.