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Journal of the Physical Society of Japan

Time-Dependent Variational Principle for Nonequilibrium Density Matrix

Masakazu Ichiyanagi

Published Dec 15, 1988• 0 citations
Publisher

Abstract

A time-dependent variational principle is given for nonequilibrium density matrix of a quantum system. It allows a derivation of dynamical equations for thermodynamical forces which are the Lagrangian parameters of the present theory. If the system is near equilibrium, these equations determine the transport coefficients which satisfy the reciprocity relations. For the understanding of irreversibility, the introduction of the van Hove parameter turns out to be essential, which bases upon a distinct separation of microscopic and macroscopic scales in time.

DOI
10.1143/jpsj.57.4106

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A time-dependent variational principle is given for nonequilibrium density matrix of a quantum system. It allows a derivation of dynamical equations for thermodynamical forces which are the Lagrangian parameters of the present theory. If the system is near equilibrium, these equations determine the transport coefficients which satisfy the reciprocity relations. For the understanding of irreversibility, the introduction of the van Hove parameter turns out to be essential, which bases upon a distinct separation of microscopic and macroscopic scales in time.
The concept proposed by Kirkwood that a macroscopic quantity is the time average of the ensemble average of the corresponding dynamical operator is examined in detail. This concept provides us with a new possibility of studying nonequilibrium macroscopic systems. The method to be used here is based on the fact that a time-smoothed density matrix also satisfies the original Liouville-von Neumann equation for the unsmoothed one. Forms of nonequilibritum density matrix are given as exact solutions to it. In characterizing thermodynamically the density operators the use of the Gibbs-Duhem relation is made. A generalized version of Kubo formula is obtained for nonequilibrium systems in the hydrodynamical stage. The present method is also applicable to nonlinear dynamical systems.
Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix framework gives rise to methods that do not conserve the energy in the isolated system limit and the total system population for open systems where only energy exchange with environment is allowed. These problems arise when the system density is in a mixed state and is simulated using an incomplete basis. Thus, the basis set incompleteness, which is inevitable in practical calculations, creates artificial channels for energy and population dissipation. To overcome this unphysical behavior, we have introduced a constrained Lagrangian formulation of TDVP applied to a non-stochastic open system Schrödinger equation [L. Joubert-Doriol, I. G. Ryabinkin, and A. F. Izmaylov, J. Chem. Phys. 141, 234112 (2014)]. While our formulation can be applied to any variational ansatz for the system density matrix, derivation of working equations and numerical assessment is done within the variational multiconfiguration Gaussian approach for a two-dimensional linear vibronic coupling model system interacting with a harmonic bath.
In the spirit of the linear response theory, a simple derivation is given of a Langevin equation for collective modes of a macroscopic system. Unlike in the usual treatment, we separate a weak interaction of individual particles with collective modes which is allowed to depend on time. In nonequilibrium cases, we have shown that a damping constant of the collective modes can be expressed in terms of a time correlation function, in which its average is taken with respect to a nonequilibrium density matrix rather than a usual canonical density matrix. A microscopic expression for a Langevin random force is obtained in terms of fluctuations of a density matrix.
Quantum variational principle of irreversible processes is generalized to the systems under the uniform magnetic field. For the electron transport in impurity potentials as a typical example, contractions of the density matrix are performed without any approximation in two steps; first the off-diagonal part of the density matrix is eliminated and subsequently the even part with respect to time reversal. In consequence the maximum principle is derived for the odd part of the diagonal elements of the density matrix. This means the contraction of the density matrix brings about irreversibility. The variational principle is shown to be closely related to that for the conventional Boltzmann–Bloch equation and is regarded as its fundamental version. The dependences of the density matrix on the magnetic field and wave number are discussed.
Presently, the main methods for describing a nonequilibrium charge-transporting steady state are based on time-evolving it from the initial zero-current situation. An alternative class of theories would give the statistical nonequilibrium density operator from principles of statistical mechanics, in a spirit close to Gibbs ensembles for equilibrium systems, leading to a variational principle for the nonequilibrium steady state. We discuss the existing attempts to achieve this using the maximum entropy principle based on constraining the average current. We show that the current-constrained theories result in a zero-induced drop in electrostatic potential, so that such ensembles cannot correspond to the time-evolved density matrix, unless left- and right-going scattering states are mutually incoherent.
The isoentropic, but energy-nonconserving, time evolution of mixed quantum states is studied in quantum mechanics and quantum field theory. A variational principle, which gives the Liouville--von Neumann equation, is implemented approximately by making a Gaussian Ansatz for the density matrix. The dynamical equations governing the parameters that define the Ansatz satisfy equations variously analogous to the Schr\"odinger equation and to mechanical problems. Interesting nonequilibrium evolution is found in special cases, as, for example, when the analog Schr\"odinger equation gives rise to reflectionless transmission. For field theory in an external, time-dependent metric we obtain equations that were previously derived in the many-field (spherical-model) limit.