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International Journal of Quantum Chemistry

Relaxation of quantum hydrodynamic modes

Eric R. Bittner, Jeremy B. Maddox, Irène Burghardt

Published Jan 1, 2002• 34 citations
Publisher

Abstract

Abstract In this article, we develop a series of hierarchical mode‐coupling equations for the momentum cumulants and moments of the density matrix for a mixed quantum system. Working in the Lagrange representation, we show how these can be used to compute quantum trajectories for dissipative and nondissipative systems. This approach is complementary to the de Broglie–Bohm approach in that the moments evolve along hydrodynamic/Lagrangian paths. In the limit of no dissipation, the paths are the Bohmian paths. However, the “quantum force” in our case is represented in terms of momentum fluctuations and an osmotic pressure. Representative calculations for the relaxation of a harmonic system are presented to illustrate the rapid convergence of the cumulant expansion in the presence of a dissipative environment. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002

DOI
10.1002/qua.10283

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Abstract In this article, we develop a series of hierarchical mode‐coupling equations for the momentum cumulants and moments of the density matrix for a mixed quantum system. Working in the Lagrange representation, we show how these can be used to compute quantum trajectories for dissipative and nondissipative systems. This approach is complementary to the de Broglie–Bohm approach in that the moments evolve along hydrodynamic/Lagrangian paths. In the limit of no dissipation, the paths are the Bohmian paths. However, the “quantum force” in our case is represented in terms of momentum fluctuations and an osmotic pressure. Representative calculations for the relaxation of a harmonic system are presented to illustrate the rapid convergence of the cumulant expansion in the presence of a dissipative environment. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
Abstract The formulation of quantum hydrodynamics for mixed states provides a complement, in a quantum‐statistical context, to its pure‐state “Bohmian mechanics” analogue. We summarize our recent work in this area, focusing on two key aspects. We first describe the formulation of a generalized hydrodynamic force, which includes the effects of thermal fluctuations and “quantum fluctuations” and thus determines the time evolution under the influence of dissipation. Second, we introduce a mixed hydrodynamic–Liouville space representation in terms of partial moments, as applied in the context of coupled electronic states and mixed quantum‐classical dynamics. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
In this paper we formulate the hydrodynamic moment and cumulant expansions of the density matrix for a quantum system in which the time evolution is described by an infinite hierarchy of coupled hydrodynamic moment equations. For the case where the system interacts with a complex environment, we develop a semiclassical closure that truncates the hierarchy. Our numerical approach for solving the truncated system of equations is intimately related to the de Broglie−Bohm interpretation of quantum mechanics, in that the time evolution of each cumulant is constructed over a discrete ensemble of hydrodynamic paths. We discuss the advantages and disadvantages of this scheme and apply the method to a model problem for a particle escaping from a metastable potential well while in contact with a thermal bath.
In recent years trajectory based methodologies have become increasingly popular for evaluating the time evolution of quantum systems. A revival of the de Broglie Bohm interpretation of quantum mechanics has spawned several such techniques for examining quantum dynamics from a hydrodynamic perspective. Using techniques similar to those found in computational fluid dynamics one can construct the wavefunction of a quantum system at any time from the trajectories of a discrete ensemble of hydrodynamic fluid elements (Bohm particles) which evolve according to non-classical equations of motion. Until very recently these schemes have been limited to closed systems. In this paper we present our methodology for including the effects of a thermal environment into the hydrodynamic formulation of quantum dynamics. We derive hydrodynamic equations of motion from the Caldeira-Leggett master equation for the reduced density matrix and give a brief overview of our computational scheme which incorporates an adaptive Lagrangian mesh. Our applications focus upon the dissipative dynamics of open unbounded quantum systems. Using both the Wigner phase space representation and the linear entropy we probe the breakdown of the Markov approximation of the bath dynamics at low temperatures. We suggest a criteria for rationalizing the validity of the Markov approximation in open unbound systems and discuss decoherence, energy relaxation, and quantum/classical correspondence in the context of the Bohmian paths.
In recent years trajectory based methodologies have become increasingly popular for evaluating the time evolution of quantum systems. A revival of the de Broglie--Bohm interpretation of quantum mechanics has spawned several such techniques for examining quantum dynamics from a hydrodynamic perspective. Using techniques similar to those found in computational fluid dynamics one can construct the wave function of a quantum system at any time from the trajectories of a discrete ensemble of hydrodynamic fluid elements (Bohm particles) which evolve according to nonclassical equations of motion. Until very recently these schemes have been limited to conservative systems. In this paper, we present our methodology for including the effects of a thermal environment into the hydrodynamic formulation of quantum dynamics. We derive hydrodynamic equations of motion from the Caldeira-Leggett master equation for the reduced density matrix and give a brief overview of our computational scheme that incorporates an adaptive Lagrangian mesh. Our applications focus upon the dissipative dynamics of open unbounded quantum systems. Using both the Wigner phase space representation and the linear entropy, we probe the breakdown of the Markov approximation of the bath dynamics at low temperatures. We suggest a criteria for rationalizing the validity of the Markov approximation in open unbound systems and discuss decoherence, energy relaxation, and quantum/classical correspondence in the context of the Bohmian paths.
In this paper we present a new quantum-trajectory based treatment of quantum dynamics suitable for dissipative systems. Starting from a de Broglie/Bohm-like representation of the quantum density matrix, we derive and define quantum equations-of-motion for Liouville-space trajectories for a generalized system coupled to a dissipative environment. Our theory includes a vector potential which mixes forward and backwards propagating components and non-local quantum potential which continuously produces coherences in the system. These trajectories are then used to propagate an adaptive Lagrangian grid which carries the density matrix, ρ(x,y)ρ(x,y)ρ(x,y), and the action, A(x,y)A(x,y)A(x,y), thereby providing a complete hydrodynamic-like description of the dynamics.
We present a new Bohmian trajectory based treatment of quantum dynamics suitable for dissipative systems. Writing the density matrix in complex-polar form, we derive and define quantum equations of motion for Liouville-space trajectories for a generalized system coupled to a dissipative environment. Our theory includes a vector potential which mixes forward and backwards propagating components and pulls coherence amplitude away from the diagonal region of the density matrix. Quantum effects enter via a double quantum potential, Q(x,y), which is a measure of the local curvature of the density amplitude. We discuss how decoherence can be thought of as a balancing between localization brought on by contact with a thermal environment which increases the local curvature of the density matrix and delocalization due to the internal pressure of the quantum force which seeks to minimize the local curvature. The quantum trajectories are then used to propagate an adaptive Lagrangian grid which carries the density matrix, ρ(x,y), and the action, A(x,y), thereby providing a complete hydrodynamiclike description of the dynamics.