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Journal of Physics A Mathematical and General

Liouville space description of thermofields and their generalisations

Stephen Mark Barnett, Bryan J. Dalton

Published Feb 1, 1987• 27 citations
Publisher

Abstract

The thermofield representation of a thermal state by a pure-state wavefunction in a doubled Hilbert space is generalised to arbitrary and pure states. The authors employ a Liouville space formalism to investigate the connection between these generalised thermofield wavefunctions and a generalised thermofield state vector in Liouville space which is valid for all cases of the quantum density operator. The system dynamics in the Schrodinger and Heisenberg pictures are discussed.

DOI
10.1088/0305-4470/20/2/026

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The thermofield representation of a thermal state by a pure-state wavefunction in a doubled Hilbert space is generalised to arbitrary and pure states. The authors employ a Liouville space formalism to investigate the connection between these generalised thermofield wavefunctions and a generalised thermofield state vector in Liouville space which is valid for all cases of the quantum density operator. The system dynamics in the Schrodinger and Heisenberg pictures are discussed.
The rigged Hilbert space, a triplet extension of the Hilbert space, provides a mathematically rigorous foundation for quantum mechanics by extending the Hilbert space to accommodate generalized eigenstates. In this paper, we construct a triplet structure for the thermal space arising in Thermo Field Dynamics with the aid of the tensor product formulation of rigged Hilbert spaces, a formalism that reformulates thermal averages as pure-state expectation values in a doubled Hilbert space. We then induce the rigged Liouville space for Liouville space of density operators from the triplet structure for Thermo Field Dynamics; the rigged Liouville space corresponds isomorphically one-to-one with that of Thermo Field Dynamics. This correspondence offers a unified topological foundation for quantum statistical mechanics at finite temperature and establishes a framework for future generalizations to open and non-equilibrium quantum systems.
The starting point of the classical description of motion is the Newton equations that yield a phase space trajectory (rN (t), pN (t)) for a given initial condition (rN (0), pN (0)). Alternatively one may describe classical motion in the framework of the Liouville equation (Section (1.2.2)) that describes the time evolution of the phase space probability density f (rN , pN ; t). For a closed system fully described in terms of a well specified initial condition, the two descriptions are completely equivalent. Probabilistic treatment becomes essential in reduced descriptions that focus on parts of an overall system, as was demonstrated in Sections 5.1–5.3 for equilibrium systems, and in Chapters 7 and 8 that focus on the time evolution of classical systems that interact with their thermal environments. This chapter deals with the analogous quantum mechanical problem. Within the limitations imposed by its nature as expressed, for example, by Heisenbergtype uncertainty principles, the Schrödinger equation is deterministic. Obviously it describes a deterministic evolution of the quantum mechanical wavefunction. The analog of the phase space probability density f (rN , pN ; t) is now the quantum mechanical density operator (often referred to as the “density matrix”), whose time evolution is determined by the quantum Liouville equation. Again, when the system is fully described in terms of a well specified initial wavefunction, the two descriptions are equivalent. The density operator formalism can, however, be carried over to situations where the initial state of the system is not well characterized and/or a reduced description of part of the overall system is desired. Such situations are considered later in this chapter.
Wave function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the energy landscape at a reasonable computational cost. Analogues of such methods to study thermal properties, though highly desirable, have been lacking because evaluating thermal properties involve a trace over the entire Hilbert space, which is a formidable task. Besides, excited-state theories are generally not as well studied as ground-state ones. In this mini-review, we present an overview of a finite-temperature wave function formalism based on thermofield dynamics to overcome these difficulties. Thermofield dynamics allows us to map the equilibrium thermal density matrix to a pure state, i.e., a single wave function, albeit in an expanded Hilbert space. Ensemble averages become expectation values over this so-called thermal state. Around this thermal state, we have developed a procedure to generalize ground-state wave function theories to finite temperatures. As explicit examples, we highlight formulations of mean-field, configuration interaction, and coupled cluster theories for thermal properties of Fermions in the grand-canonical ensemble. To assess the quality of these approximations, we also show benchmark studies for the one-dimensional Hubbard model, while comparing against exact results. We will see that the thermal methods perform similarly to their ground-state counterparts, while merely adding a prefactor to the asymptotic computational cost. They also inherit all the properties, good or bad, from the ground-state methods, signifying the robustness of our formalism and the scope for future development.
The quantum Markovian master equation of the reduced dynamics of a harmonic oscillator coupled to a thermal reservoir is shown to possess thermal symmetry. This symmetry is revealed by a Bogoliubov transformation that can be represented by a hyperbolic rotation acting on the Liouville space of the reduced dynamics. The Liouville space is obtained as an extension of the Hilbert space through the introduction of tilde variables used in the thermofield dynamics formalism. The angle of rotation depends on the temperature of the reservoir, as well as the value of Planck's constant. This symmetry relates the thermal states of the system at any two temperatures. This includes absolute zero, at which purely quantum effects are revealed. The Caldeira-Leggett equation and the classical Fokker-Planck equation also possess thermal symmetry. We compare the thermal symmetry obtained from the Bogoliubov transformation in related fields and discuss the effects of the symmetry on the shape of a Gaussian wave packet.