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arXiv:2204.08829 · Physical review. D/Physical review. D.

New method for directly computing reduced density matrices

Christian Käding, Mario Pitschmann

Published Jan 13, 2023• 21 citations
arXivHTMLPDF

Abstract

We demonstrate the power of a first principle-based and practicable method that allows for the perturbative computation of reduced density matrix elements of an open quantum system without making use of any master equations. The approach is based on techniques from nonequilibrium quantum field theory such as thermo field dynamics, the Schwinger-Keldsyh formalism, and the Feynman-Vernon influence functional. It does not require the Markov approximation and is essentially a Lehmann-Szymanzik-Zimmermann-like reduction. To illustrate this method, we consider a real scalar field as an open quantum system interacting with an environment comprising another real scalar field. We give a general formula that allows for the perturbative computation of density matrix elements for any number of particles in a momentum basis. Finally, we consider a simple toy model and use this formula to obtain expressions for some of the system's reduced density matrix elements.

DOI
10.1103/physrevd.107.016005

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We demonstrate the power of a first principle-based and practicable method that allows for the perturbative computation of reduced density matrix elements of an open quantum system without making use of any master equations. The approach is based on techniques from nonequilibrium quantum field theory such as thermo field dynamics, the Schwinger-Keldsyh formalism, and the Feynman-Vernon influence functional. It does not require the Markov approximation and is essentially a Lehmann-Szymanzik-Zimmermann-like reduction. To illustrate this method, we consider a real scalar field as an open quantum system interacting with an environment comprising another real scalar field. We give a general formula that allows for the perturbative computation of density matrix elements for any number of particles in a momentum basis. Finally, we consider a simple toy model and use this formula to obtain expressions for some of the system's reduced density matrix elements.
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.
We provide a description of interacting quantum fields in terms of density matrices for any occupation numbers in Fock space in a momentum basis. As a simple example, we focus on a real scalar field interacting with another real scalar field, and present a practicable formalism for directly computing the density matrix elements of the combined scalar–scalar system. For deriving the main formula, we use techniques from non-equilibrium quantum field theory like thermo-field dynamics and the Schwinger–Keldysh formalism. Our results allow for studies of particle creation/annihilation processes at finite times and other non-equilibrium processes, including those found in the theory of open quantum systems.
We develop a systematic field-theoretical approach to open quantum systems based on condensed-matter many-body methods. The time evolution of the reduced density matrix for the open quantum system is determined by a transmission matrix. Developing diagrammatic perturbation theory, invoking Wick's theorem in connection with a Caldeira-Leggett quantum oscillator environment in thermal equilibrium, the transmission matrix satisfies a Dyson equation characterized by an irreducible kernel. Unlike the Nakajima-Zwanzig and standard approaches, the Dyson equation is equivalent to a general non-Markovian master equation for the reduced density matrix, incorporating secular effects and independent of the initial preparation. The kernel is determined by a systematic diagrammatic expansion in powers of the interaction. We consider the Born approximation for the kernel. Applying a condensed-matter pole or, equivalently, a quasiparticle-type approximation, equivalent to the usual assumption of a timescale separation, we derive a master equation of the Markov type. Furthermore, imposing the rotating-wave approximation, we obtain a Markov master equation of the Lindblad form. To illustrate the method, we consider the standard example of a single qubit coupled to a thermal heat bath.
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 introduce a method of evaluating 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 [G\{o}rling and Levy, Phys. Rev. A {\bf 50}, 196 (1994), G\{o}rling, ibid. {\bf 55}, 2630 (1997)], from which the expansion of the density matrix in powers of the interaction constant λ\lambdaλ naturally arises. By this, we obtain the one-density-matrix $\rho_\lambda(\rv,\rv',t)$, which, by construction, has the λ\lambdaλ-independent diagonal elements $\rho_\lambda(\rv,\rv,t)=n(\rv,t)$, where $n(\rv,t)$ is the particle density. The off-diagonal elements of $\rho_\lambda(\rv,\rv',t)$ importantly contribute to the processes beyond the reach of TDDFT, of which we consider the momentum-resolved photoemission, doing this to the first order in λ\lambdaλ (exact exchange). In an illustrative calculation of photoemission from the quasi-2D electron gas with {\it one filled subband} we find strong deviations from the independent-particle Fermi golden rule formula.
Exact and approximate master equations were derived by the projection operator method for the reduced statistical operator of a multi-level quantum system with finite number N of quantum eigenstates interacting with arbitrary external classical fields and dissipative environment simultaneously. It was shown that the structure of these equations can be simplified significantly if the free Hamiltonian driven dynamics of an arbitrary quantum multi-level system under the influence of the external driving fields as well as its Markovian and non-Markovian evolution, stipulated by the interaction with the environment, are described in terms of the SU(N) algebra representation. As a consequence, efficient numerical methods can be developed and employed to analyze these master equations for real problems in various fields of theoretical and applied physics. It was also shown that literally the same master equations hold not only for the reduced density operator but also for arbitrary nonequilibrium multi-time correlation functions as well under the only assumption that the system and the environment are uncorrelated at some initial moment of time. A calculational scheme was proposed to account for these lost correlations in a regular perturbative way, thus providing additional computable terms to the correspondent master equations for the correlation functions.