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Journal of Mathematical Physics

Generalized Master Equations for the Density Matrix

Robert L. Peterson, Paul M. Quay

Published Jan 1, 1964• 10 citations
Publisher

Abstract

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.

DOI
10.1063/1.1704067

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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.
An exact generalized master equation is derived for a large quantum-mechanical system in the form of a power series in the density. This derivation is a quantum-mechanical generalization of a previous work by the author for classical systems. The quantum equation can be viewed as a time-dependent analog of the virial expansion of the quantum-mechanical partition function---for both degenerate systems (Bose-Einstein or Fermi-Dirac statistics) and nondegenerate systems. The coefficients of the series, in the quantum master equation, are explicitly given in terms of operators (Green functions) which are determined by the dynamics of isolated groups of particles and are convergent functions of the interaction potential. Equations are obtained for the off-diagonal elements of the density matrix as well as for the diagonal elements. The equation for the diagonal elements is shown to reduce to a Markoffian master equation for asymptotically long times, and an explicit expression is obtained for the "scattering" operator of this asymptotic equation.
For any master equation which is local in time, whether Markovian, non-Markovian, of Lindblad form or not, a general procedure is given for constructing the corresponding linear map from the initial state to the state at time t, including its Kraus-type representations. Formally, this is equivalent to solving the master equation. For an N-dimensional Hilbert space it requires (i) solving a first order N 2×N 2 matrix time evolution (to obtain the completely positive map), and (ii) diagonalizing a related N 2×N 2 matrix (to obtain a Kraus-type representation). Conversely, for a given time-dependent linear map, a necessary and sufficient condition is given for the existence of a corresponding master equation, where the (not necessarily unique) form of this equation is explicitly determined. It is shown that a “best possible” master equation may always be defined, for approximating the evolution in the case that no exact master equation exists. Examples involving qubits are given.
We evaluate the density matrix of an arbitrary quantum mechanical system in terms of the quantities pertinent to the solution of the time-dependent density functional theory (TDDFT) problem. Our theory utilizes the adiabatic connection perturbation method of G\"orling and Levy, from which the expansion of the many-body density matrix in powers of the coupling constant $\ensuremath{\lambda}$ naturally arises. We then find the reduced density matrix ${\ensuremath{\rho}}_{\ensuremath{\lambda}}(\mathbf{r},{\mathbf{r}}^{\ensuremath{'}},t)$, which, by construction, has the $\ensuremath{\lambda}$ independent diagonal elements ${\ensuremath{\rho}}_{\ensuremath{\lambda}}(\mathbf{r},\mathbf{r},t)=n(\mathbf{r},t)$, n(r,t)n(\mathbf{r},t)n(r,t) being the particle density. The off-diagonal elements of ${\ensuremath{\rho}}_{\ensuremath{\lambda}}(\mathbf{r},{\mathbf{r}}^{\ensuremath{'}},t)$ contribute importantly to the processes unaccessible via the density, directly or by the use of the known TDDFT functionals. Of those, we consider the momentum-resolved photoemission, doing this to the first order in $\ensuremath{\lambda}$, i.e., on the level of the exact exchange theory. In illustrative calculations of photoemission from the quasi-2D electron gas and isolated atoms, we find quantitatively strong and conceptually far-reaching differences with the independent-particle Fermi's golden rule formula.
We present a derivation of the Markovian master equation by the renormalization group method. Starting from a naive perturbative solution of the von Neumann equation, the reduced density matrix with the coarse grained time steps is obtained using the assumption of short correlation time of the bath field. Then by applying the renormalization group method, we show that the dependence of the specific initial time on the perturbative solution can be removed and the Markovian semigroup master equation in the Gorini--Kossakowski--Lindblad--Sudarshan (GKLS) form is obtained in the weak coupling limit.