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Journal of Physics A Mathematical and General

On the relationship between thermo field dynamics and quantum statistical mechanics

Ian D. Lawrie

Published Mar 7, 1994• 5 citations
Publisher

Abstract

The relationship between two approaches to the study of non-equilibrium field theories, namely quantum statistical mechanics and thermo field dynamics, is investigated. The formalism of superoperators acting in the Liouville space of density matrices is used to provide a detailed translation between the two approaches. It is found that thermo field dynamics is exactly equivalent to a restricted version of quantum statistical mechanics, in which the initial density matrix is constrained to be Gaussian. The dissipative perturbation theory developed within thermo field dynamics is translated into the language of statistical mechanics, and is found to be equivalent to that devised by the author using the statistical-mechanical closed-time-path method, except that the latter theory is not restricted to Gaussian initial states.

DOI
10.1088/0305-4470/27/5/011

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•Jan 1, 2006•0 citations
The relationship between two approaches to the study of non-equilibrium field theories, namely quantum statistical mechanics and thermo field dynamics, is investigated. The formalism of superoperators acting in the Liouville space of density matrices is used to provide a detailed translation between the two approaches. It is found that thermo field dynamics is exactly equivalent to a restricted version of quantum statistical mechanics, in which the initial density matrix is constrained to be Gaussian. The dissipative perturbation theory developed within thermo field dynamics is translated into the language of statistical mechanics, and is found to be equivalent to that devised by the author using the statistical-mechanical closed-time-path method, except that the latter theory is not restricted to Gaussian initial states.
A fundamental framework for the construction of a quantum field theory for open systems, which will be called non-equilibrium thermo field dynamics (NETFD), is built upon two concepts. One is the thermal state in the thermal-Liouville space, by which the quasi-particle superoperator is introduced generally from the thermal state condition. The other is the coarse graining which is realized by projecting out some partial space from the complete thermal-Liouville space, and by which the dissipation is introduced. Most properties of the usual quantum field theory (e.g., the operator formalism, the time-ordered formulation of the Green’s functions, the Feynman diagram method in real time, etc.) are preserved in NETFD. The entropy for the nonequilibrium state can be also introduced in NETFD.
General relationship among the density matrix formalism, the double-space formulation and thermo field dynamics is discussed in non-equilibrium dissipative quantum systems. The concept of weakly equivalent operators in the double space formulation is introduced to review many well-known results and it is shown to be useful in mapping between the density matrix formalism and the double space formulation. A new non-equilibrium thermo field dynamics is formulated to discuss dissipative quantum systems. A simple example of damped harmonic oscillators is discussed in the present representation.
We establish a rather deep relation between statistical mechanics and quantum mechanics at an imaginary time. For the quantum field theory, this implies a relation between finite temperature quantum field theory in Minkowski space and quantum field theory in Euclidean space with one compact Euclidean time direction. The quantum mechanical language being a proper formulation of statistical physics as a molecular theory is basically the study of quantum equilibrium as well as non-equilibrium systems. A quantum system found in a thermodynamic equilibrium state with an external classical system (thermostat or thermal reservoir) may be characterized by fixed values of thermodynamic parameters of the system, say, for example, temperature T , volume V and number of particles N . In this way the total energy of the thermostat is assumed to be much greater than the energy of the system. The behavior of the quantum system may be assumed to be independent of the nature of the thermostat. The most convenient object of the quantum theory to describe such non-isolated systems is the density matrix since the partition function does not determine any local thermodynamic quantities. It is for this reason that we introduced quantum mechanical and quantum statistical density matrices which are necessary to do the investigation via path integration. This enables us to make a transition to the quasi-classical approximation of quantum statistical mechanics, which, in turn, enables us to evaluate the first quantum correction to the classical Boltzmann distribution function.
Quantum electron-vibrational dynamics in molecular systems at finite temperature is described using an approach based on the thermo field dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. A comparison with the theoretically equivalent density matrix formulation shows the key numerical advantages of the present approach. The solution of thermo field dynamics equations with a novel technique for the propagation of tensor trains (matrix product states) is discussed. Numerical applications to model spin-boson systems show that the present approach is a promising tool for the description of quantum dynamics of complex molecular systems at finite temperature.
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.
The thesis comprises two major themes of quantum statistical dynamics. One is the development of quantum dissipation theory (QDT). It covers the establishment of some basic relations of quantum statistical dynamics, the construction of several nonequivalent complete second-order formulations, and the development of exact QDT. Another is related to the applications of quantum statistical dynamics to a variety of research fields. In particular, unconventional but novel theories of the electron transfer in Debye solvents, quantum transport, and quantum measurement are developed on the basis of QDT formulations. The thesis is organized as follows. In Chapter 1, we present some background knowledge in relation to the afore-mentioned two themes of this thesis. The key quantity in QDT is the reduced density operator ρ(t) ≡ trBρT(t); i.e., the partial trace of the total system and bath composite ρT(t) over the bath degrees of freedom. QDT governs the evolu-tion of reduced density operator, where the effects of bath are treated in a quantum statistical manner. In principle, the reduced density operator contains all dynam-ics information of interest. However, the conventional quantum transport theory is formulated in terms of nonequilibrium Green's function. The newly emerging field of quantum measurement in relation to quantum information and quantum computing does exploit a sort of QDT formalism. Besides the background of the relevant theoretical development, some representative experiments on molecular nanojunctions are also briefly discussed. In Chapter 2, we outline some basic (including new) relations that highlight several important issues on QDT. The content includes the background of nonequi-librium quantum statistical mechanics, the general description of the total compos-ite Hamiltonian with stochastic system-bath interaction, a novel parameterization scheme for bath correlation functions, a newly developed exact theory of driven Brownian oscillator (DBO) systems, and its closely related solvation mode trans-formation of system-bath coupling Hamiltonian in general. The exact QDT of DBO systems is also used to clarify the validity of conventional QDT formulations that involve Markovian approximation. In Chapter 3, we develop three nonequivalent but all complete second-order QDT (CS-QDT) formulations. Two of them are of the conventional prescriptions in terms of time-local dissipation and memory kernel, respectively. The third one is called the correlated driving-dissipation equations of motion (CODDE). This novel CS-QDT combines the merits of the former two for its advantages in both the application and numerical implementation aspects. Also highlighted is the importance of correlated driving-dissipation effects on the dynamics of the reduced system. In Chapter 4, we construct an exact QDT formalism via the calculus on path integrals. The new theory aims at the efficient evaluation of non-Markovian dis-sipation beyond the weak system-bath interaction regime in the presence of time-dependent external field. By adopting exponential-like expansions for bath corre-lation function, hierarchical equations of motion formalism and continued fraction Liouville-space Green's function formalism are established. The latter will soon be used together with the Dyson equation technique for an efficient evaluation of non-perturbative reduced density matrix dynamics. The interplay between system-bath interaction strength, non-Markovian property, and the required level of hierarchy is also studied with the aid of simple spin-boson systems, together with the three proposed schemes to truncate the infinite hierarchy. In Chapter 5, we develop a nonperturbative theory of electron transfer (ET) in Debye solvents. The resulting exact and analytical rate expression is constructed on the basis of the aforementioned continued fraction Liouville-space Green's func-tion formalism, together with the Dyson equation technique. Not only does it re-cover the celebrated Marcus' inversion and Kramers' turnover behaviors, the new theory also shows some distinct quantum solvation effects that can alter the ET mechanism. Moreover, the present theory predicts further for the ET reaction ther-modynamics, such as equilibrium Gibbs free-energy and entropy, some interesting solvent-dependent features that are calling for experimental verification. In Chapter 6, we discuss the constructed QDTs, in terms of their unified math-ematical structure that supports a linear dynamics space, and thus facilitates their applications to various physical problems. The involving details are exemplified with the CODDE form of QDT. As the linear space is concerned, we identify the Schrödinger versus Heisenberg picture and the forward versus backward propaga-tion of the reduced, dissipative Liouville dynamics. For applications we discuss the reduced linear response theory and the optimal control problems, in which the correlated effects of non-Markovian dissipation and field driving are shown to be important. In Chapter 7, we turn to quantum transport, i.e. electric current through molecular or mesoscopic systems under finite applied voltage. By viewing the nonequilibrium transport setup as a quantum open system, we develop a reduced-density-matrix approach to quantum transport. The resulting current is explicitly expressed in terms of the molecular reduced density matrix by tracing out the degrees of freedom of the electrodes at finite bias and temperature. We propose a conditional quantum master equation theory, which is an extension of the conven-tional (or unconditional) QDT by tracing out the well-defined bath subsets indi-vidually, instead of the entire bath degrees of freedom. Both the current and the noise spectrum can be conveniently analyzed in terms of the conditional reduced density matrix dynamics. By far, the QDT (including the conditional one) has only been exploited in a second-order form. A self-consistent Born approximation for the system-electrode coupling is further proposed to recover all existing nonlinear current-voltage behaviors including the nonequilibrium Kondo effect. Transport theory based on the exact QDT formalism will be developed in future. In Chapter 8, we study the quantum measurement of a qubit with a quantum-point-contact detector. On the basis of a unified quantum master equation (a form of QDT), we study the measurement-induced relaxation and dephasing of the qubit . Our treatment pays particular attention on the detailed-balance relation, which is a consequence of properly accounting for the energy exchange between the qubit and detector during the measurement process. We also derive a conditional quantum master equation for quantum measurement in general, and study the readout characteristics of the qubit measurement. Our theory is applicable to the quantum measurement at arbitrary voltage and temperature. A number of remarkable new features are found and highlighted in concern with their possible relevance to future experiments. In Chapter 9, we discuss the further development of QDT, aiming at an effi-cient evaluation of many-electron systems. This will be carried out by reducing the many-particle (Fermion or Boson) QDT to a single-particle one by exploring, e.g. the Wick's contraction theorem. It also results in a time-dependent density func-tional theory (TDDFT) for transport through complex large-scale (e.g. molecules) systems. Primary results of the TDDFT-QDT are reported. In Chapter 10, we summary the thesis, and comment and remark on the future work on both the theoretical and application aspects of QDT.