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CRC Press eBooks

Density Matrix Formalism. Resolvent Operator

Ole Keller

Published Aug 6, 2024• 0 citations
Publisher

Abstract

A detailed account of the density matrix formalism and the resolvent operator theory is given. The statistical mixture of quantum states is described in terms of the density matrix operator, a concept which in an elegant manner allows one to obtain the ensemble average of an observable [a Hermitian operator, which eigenspectrum is complete]. On the basis of an integral equation for the evolution operator, described in the Interaction Representation, the Liouville equation, describing the dynamical evolution of the density matrix operator, is established. A comprehensive analysis of thermal equilibrium in electron systems is presented. For a description of the dynamical time evolution of a system in contact with a heat bath, a reservoir in thermal equilibrium, the den- sity matrix operator approach is shown to be extremely convenient. The Kubo formalism for the time-dependent density matrix is discussed in its most general form. The so-called resolvent propagator formalism is set up starting from a discussion of the analytical part of a Dirac delta function. Having established integral equations for the retarded and advanced scalar propagator operators, the resolvent propagator concept is introduced and analyzed. The resolvent of the Hamiltonian is of particular importance in physics, and the singularities of this resolvent (poles and branch cuts) are identified. We finish by a study of correlated systems in terms of the reduced density matrix operator concept.

DOI
10.1201/9781003029458-15

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A detailed account of the density matrix formalism and the resolvent operator theory is given. The statistical mixture of quantum states is described in terms of the density matrix operator, a concept which in an elegant manner allows one to obtain the ensemble average of an observable [a Hermitian operator, which eigenspectrum is complete]. On the basis of an integral equation for the evolution operator, described in the Interaction Representation, the Liouville equation, describing the dynamical evolution of the density matrix operator, is established. A comprehensive analysis of thermal equilibrium in electron systems is presented. For a description of the dynamical time evolution of a system in contact with a heat bath, a reservoir in thermal equilibrium, the den- sity matrix operator approach is shown to be extremely convenient. The Kubo formalism for the time-dependent density matrix is discussed in its most general form. The so-called resolvent propagator formalism is set up starting from a discussion of the analytical part of a Dirac delta function. Having established integral equations for the retarded and advanced scalar propagator operators, the resolvent propagator concept is introduced and analyzed. The resolvent of the Hamiltonian is of particular importance in physics, and the singularities of this resolvent (poles and branch cuts) are identified. We finish by a study of correlated systems in terms of the reduced density matrix operator concept.
Abstract This chapter introduces the density operator and the Liouville equation and outlines how reduced dynamical description of open quantum systems naturally leads to the appearance of relaxation processes. (1) The density operator and the quantum Liouville equation (the density matrix for a pure system, statistical mixtures, representations, coherences, thermodynamic equilibrium). (2) An example: The time evolution of a two-level system in the density matrix formalism. (3) Reduced descriptions. (4) Time evolution equations for reduced density operators: The quantum master equation (projection operators, The Nakajima–Zwanzig equation, Derivation of the quantum master equation using the thermal projector, The quantum master equation in the interaction representation, The Markovian limit—the Redfield equation, The secular approximation and the Lindblad equation). (5) The Lindblad equation in the ‘Heisenberg representation’. (6) Relaxation of a two-level system and a harmonic oscillator revisited. (7) The optically driven two-level system in a thermal environment—the Bloch equations. (8) The oscillating dipole model of a two-level molecule. (9) Analogy of a coupled two-level system to a spin ½ system in a magnetic field.
Abstract In this chapter we discuss statistical mixtures of pure quantum states, resulting in so-called mixed states, and their representation using density operators. The properties of density operators for pure and mixed states are analysed and we examine their time evolution governed by the Liouville-von Neumann equation. As particular examples of interest we consider the density operators for thermal states, focusing on harmonic oscillators and the application of this model to calculate the average photon number for the modes of the electromagnetic field at thermal equilibrium. We then turn to two-level systems, or qubits, which are of particular relevance in quantum information theory and we inspect the geometry of the state space of density operators as a convex subspace of the Hilbert-Schmidt space. Finally, we take a closer look at density operators for bipartite systems which forms the mathematical basis for considering entanglement in later chapters.
Density matrices are powerful mathematical tools for the description of closed and open quantum systems. Recently, methods for the direct computation of density matrix elements in scalar quantum field theory were developed based on thermo field dynamics (TFD) and the Schwinger-Keldysh formalism. In this article, we provide a more detailed discussion of these methods and derive expressions for density matrix elements of closed and open systems. At first, we look at closed systems by discussing general solutions to the Schrödinger-like form of the quantum Liouville equations in TFD, showing that the dynamical map is indeed divisible, deriving a path integral-based expression for the density matrix elements in Fock space, and explaining why perturbation theory enables us to use the last even in situations where all initial states in Fock space are occupied. Subsequently, we discuss open systems in the same manner after tracing out environmental degrees of freedom from the solutions for closed systems. We find that, even in a general basis, the dynamical map is not divisible, which renders the dynamics of open systems non-Markovian. Finally, we show how the resulting expressions for open systems can be used to obtain quantum master equations, and comment on the artificiality of time integrals over density matrices that usually appear in many other master equations in the literature but are absent in ours.
Abstract Chapter 10 introduces the concept of quantum ensembles and their descrption via the ensemble density matrix. The chapter begins by setting up the quantum manybody problem and demonstrating the difficulty in solving the time-independent Schrödinger equation for the energy eigenvalues of a manybody Hamiltonian. This naturally leads to the concept of quantum ensembles and their formulation in terms of the density matrix. Eigenvalues of the density matrx are shown to represent probabilities associated with the quantum states that constitute the ensemble. The time-dependence of the density matrix is shown to be determined by the quantum Liouville equation. The quantum Liouville equation is solved under equilibrium conditions, and the solutions are shown to commute with the Hamiltonian. Thus, the eigenvalues of the solution are shown give the probabilities associated with different energy levels. Quantum partition functions in different ensembles are derived from these eigenvalues. Finally, the quantum analog of entropy maximization is used to derive the quantum canonical ensemble.
In this paper we review an approach to the dynamics of open quantum systems based of non-Hermitian Hamiltonians. Non-Hermitian Hamiltonians arise naturally when one wish to study a subsystem interacting with a continuum of states. Moreover, quantum subsystems with probability sinks or sources are naturally described by non-Hermitian Hamiltonians. Herein, we discuss a non-Hermitian formalism based on the density matrix. We show both how to derive the equations of motion of the density matrix and how to define statistical averages properly. It turns out that the laws of evolution of the normalized density matrix are intrinsically non-linear. We also show how to define correlation functions and a non-Hermitian entropy with a non zero production rate. The formalism has been generalized to the case of hybrid quantum-classical systems using a partial Wigner representation. The equations of motion and the statistical averages are defined analogously to the pure quantum case. However, the definition of the entropy requires to introduce a non-Hermitian linear entropy functional.
Abstract The functional integral representation of the density matrix at thermal equilibrium in non-relativistic quantum mechanics (QM) with many degrees of freedom, in the grand canonical formulation is introduced. In QM, Hamiltonians H(p,q) can be also expressed in terms of creation and annihilation operators, a method adapted to the study of perturbed harmonic oscillators. In the holomorphic formalism, quantum operators act by multiplication and differentiation on a vector space of analytic functions. Alternatively, they can also be represented by kernels, functions of complex variables that correspond in the classical limit to a complex parametrization of phase space. The formalism is adapted to the description of many-body boson systems. To this formalism corresponds a path integral representation of the density matrix at thermal equilibrium, where paths belong to complex spaces, instead of the more usual position–momentum phase space. A parallel formalism can be set up to describe systems with many fermion degrees of freedom, with Grassmann variables replacing complex variables. Both formalisms can be generalized to quantum gases of Bose and Fermi particles in the grand canonical formulation. Field integral representations of the corresponding quantum partition functions are derived.