In many cases, measurements are performed on “mixed” ensembles of realizations of a system, which cannot be associated with a single vector in its Hilbert space. In these cases the state of the system is represented by a proper “density operator.” It is instructive to associate density operators with state vectors in a vector space, termed Liouville’s space, where the Schrödinger equation is reformulated as the Liouville–Von Neumann equation. An important consequence of this equation is that the density operator of a system at equilibrium must commute with its Hamiltonian. Namely, the matrix representation of the density operator in the basis of Hamiltonian eigenstates is diagonal, where the diagonal elements are the relative populations of the system’s Hamiltonian eigenstates. The equilibrium populations are revealed by maximizing the (Von Neumann) entropy, subject to given constraints. We derive the equilibrium density operator explicitly for the cases of canonical and grand canonical ensembles.
In many cases, measurements are performed on “mixed” ensembles of realizations of a system, which cannot be associated with a single vector in its Hilbert space. In these cases the state of the system is represented by a proper “density operator.” It is instructive to associate density operators with state vectors in a vector space, termed Liouville’s space, where the Schrödinger equation is reformulated as the Liouville–Von Neumann equation. An important consequence of this equation is that the density operator of a system at equilibrium must commute with its Hamiltonian. Namely, the matrix representation of the density operator in the basis of Hamiltonian eigenstates is diagonal, where the diagonal elements are the relative populations of the system’s Hamiltonian eigenstates. The equilibrium populations are revealed by maximizing the (Von Neumann) entropy, subject to given constraints. We derive the equilibrium density operator explicitly for the cases of canonical and grand canonical ensembles.
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.
For systems which obey quantum mechanics, the formulation of the problem of treating large numbers of particles is, of course, somewhat different than it is for classical systems. The microscopic description of the system is provided by a wave function which (in the absence of spin) is a function of the classical coordinates { q i }. The mathematical model is provided by a Hamiltonian operator H which is often obtained from the corresponding classical Hamiltonian by the replacement p i → ( ħ /i)(∂/∂ q i ). In other cases the form of the Hamiltonian operator is simply postulated. The microscopic dynamics are provided by the Schrödinger equation i ħ (∂Ψ/∂ t ) = H Ψ which requires as initial condition the knowledge of the wave function Ψ({ q i }, t ) at some initial time t 0 . (Boundary conditions on Ψ({ q i }, t ) must be specified as part of the description of the model as well.) The results of experiments in quantum mechanics are characterized by operators, usually obtained, like the Hamiltonian, from their classical forms and termed observables. Operators associated with observables must be Hermitian. In general, the various operators corresponding to observables do not commute with one another. It is possible to find sets of commuting operators whose mutual eigenstates span the Hilbert space in which the wave function is confined by the Schrödinger equation and the boundary conditions. A set of such (time independent) eigenstates, termed ψ ν ( q ), is a basis for the Hilbert space.
This chapter is concerned with the measure of quantum states . This requires one to introduce the subtle notion of quantum measurement , an operation that has no counterpart in the classical domain. To this effect, we first need to develop some new tools, starting with Dirac notation , a formalism that is not only very elegant but is relatively simple to handle. The introduction of Dirac notation makes it possible to become familiar with the inner product for quantum states, as well as different properties for operators and states concerning projection , change of basis , unitary transformations , matrix elements , similarity transformations , eigenvalues and eigenstates , spectral decomposition and diagonal representation , matrix trace and density operator or matrix . The concept of density matrix makes it possible to provide a very first and brief hint of the analog of Shannon's entropy in the quantum world, referred to as von Neumann's entropy , to be further developed in Chapter 21. Once we have all the required tools, we can focus on quantum measurement and analyze three different types referred to as basis-state measurements , projection or von Neumann measurements , and POVM measurements. In particular, POVM measurements are shown to possess a remarkable property of unambiguous quantum state discrimination (UQSD), after which it is possible to derive “absolutely certain” information from unknown system states. The more complex case of quantum measurements in composite systems described by joint or tensor states is then considered.
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.
The celebrated Lindblad equation governs the nonunitary time evolution of density operators used in the description of open quantum systems. It is usually derived from the von Neumann equation for a large system, at given physical conditions, when a small subsystem is explicitly singled out and the rest of the system acts as an environment whose degrees of freedom are traced out. In the specific case of a subsystem with variable particle number, the equilibrium density operator is given by the well-known grand canonical Gibbs state. Consequently, solving the Lindblad equation in this case should automatically yield, without any additional assumptions, the corresponding density operator in the limiting case of statistical equilibrium. Current studies of the Lindblad equation with varying particle number assume, however, the grand canonical Gibbs state a priori: the chemical potential is externally imposed rather than derived from first principles, and hence the corresponding density operator is not obtained as a natural solution of the equation. In this work, we investigate the compatibility of grand canonical statistical mechanics with the derivation of the Lindblad equation. We propose an alternative and complementary approach to the current literature that consists in using a generalized system Hamiltonian which includes a term μN. In a previous paper, this empirically well-known term has been formally derived from the von Neumann equation for the specific case of equilibrium. Including μN in the system Hamiltonian leads to a modified Lindblad equation which yields the grand canonical state as a natural solution, meaning that all the quantities involved are obtained from the physics of the system without any external assumptions.
The quantum state contains all accessible information about a system. However, for various reasons, the information is less complete than we might expect given the classical states we are used to. This suggests the possibility that the state itself contains a measure of entropy (lack of information), which could potentially arise in two ways. Firstly, quantum states contain an inherent uncertainty with respect to the measurement outcomes of conjugate variables. Secondly, due to limitations in the preparation process, we may not be sure which state a system is occupying. The best we can do in this situation is to assign each potential state a classical probability and construct a specialist mathematical representation to deal with the situation. This is known as the density matrix. It turns out to be a rather handy tool in general and crucial for the exploration of quantum entropy. So, in this chapter, we are going to extend our technical understanding of quantum theory and the representation of states. This will arm us sufficiently to venture into the physics of the measurement problem and the entropy of quantum systems, which we will tackle in Chapter 12 .