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International Journal of Theoretical Physics

General Properties of the Liouville Operator

Ioannis E. Antoniou, Manuel Gadella, Z. Suchanecki

Published May 1, 1998• 14 citations
Publisher
DOI
10.1023/a:1026632322820

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When a dynamical system has a perturbation which is considered as a stochastic process, the Liouville equation for the system in the phase space or the space of quantum-mechanical density operators is a sort of stochastic equation. The ensemble average of its formal integral defines the relaxation operator Φ(t) of the system. By the definition Φ(t) = exp K(t), the cumulant function K(t) may be introduced. Some general properties are first discussed for a simple example of an oscillator with random frequency modulation and then, concepts of slow and fast modulation are considered. These concepts can be generalized to more general types of stochastic Liouville equations. It is shown that by various possibilities of defining generalized exponential functions, this approach may be useful to understand some essential features of the problem from an unified point of view.
Quantum time correlation functions are often the principal objects of interest in experimental investigations of the dynamics of quantum systems. For instance, transport properties, such as diffusion and reaction rate coefficients, can be obtained by integrating these functions. The evaluation of such correlation functions entails sampling from quantum equilibrium density operators and quantum time evolution of operators. For condensed phase and complex systems, where quantum dynamics is difficult to carry out, approximations must often be made to compute these functions. We present a general scheme for the computation of correlation functions, which preserves the full quantum equilibrium structure of the system and approximates the time evolution with quantum-classical Liouville dynamics. Several aspects of the scheme are discussed, including a practical and general approach to sample the quantum equilibrium density, the properties of the quantum-classical Liouville equation in the context of correlation function computations, simulation schemes for the approximate dynamics and their interpretation and connections to other approximate quantum dynamical methods.
In a recent paper [Europhys. Lett. 95, 13001 (2011)] the question of whether the density of a time-dependent quantum system determines its external potential was reformulated as a fixed-point problem. This idea was used to generalize the existence and uniqueness theorems underlying time-dependent density-functional theory. In this work we extend this proof to allow for more general norms and provide a numerical implementation of the fixed-point iteration scheme. We focus on the one-dimensional case because it allows for a more in-depth analysis using singular Sturm-Liouville theory and at the same time provides an easy visualization of the numerical applications in space and time. We give an explicit relation between the boundary conditions on the density and the convergence properties of the fixed-point procedure via the spectral properties of the associated Sturm-Liouville operator. We show precisely under which conditions discrete and continuous spectra arise and give explicit examples. These conditions are then used to show that, in the most physically relevant cases, the fixed-point procedure converges. This is further demonstrated with an example.