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arXiv:0912.5282 · Physical Review E

Dissipative dynamics with trapping in dimers

Oliver Mülken, Lothar Mühlbacher, Tobias Schmid, A. Blumen

Published Apr 15, 2010• 4 citations
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Abstract

The trapping of excitations in systems coupled to an environment allows one to study the quantum to classical crossover by different means. We show how to combine the phenomenological description by a non-Hermitian Liouville-von Neumann equation (LvNE) approach with the numerically exact path integral Monte Carlo (PIMC) method, and exemplify our results for a system of two coupled two-level systems. By varying the strength of the coupling to the environment we are able to estimate the parameter range in which the LvNE approach yields satisfactory results. Moreover, by matching the PIMC results with the LvNE calculations, we have a powerful tool to extrapolate the numerically exact PIMC method to long times.

DOI
10.1103/physreve.81.041114

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The trapping of excitations in systems coupled to an environment allows one to study the quantum to classical crossover by different means. We show how to combine the phenomenological description by a non-Hermitian Liouville-von Neumann equation (LvNE) approach with the numerically exact path integral Monte Carlo (PIMC) method, and exemplify our results for a system of two coupled two-level systems. By varying the strength of the coupling to the environment we are able to estimate the parameter range in which the LvNE approach yields satisfactory results. Moreover, by matching the PIMC results with the LvNE calculations, we have a powerful tool to extrapolate the numerically exact PIMC method to long times.
Complex quantum phenomena can often be understood more easily by identifying a relevant system and an environment which interacts with the system. Numerically exact methods for these dissipative quantum systems are discussed with particular focus on their dynamics. Using the dissipative two‐state system and charge transport through a mesoscopic metallic island as illustrative examples, we present algorithms based on the importance sampling of Feynman path integrals as well as novel techniques relying on the numerical simulation of stochastic Liouville‐von Neumann equations.
The standard approach for path-integral Monte Carlo simulations of open quantum systems is extended as an efficient tool to monitor the time evolution of coherences (off-diagonal elements of the reduced density matrix) also for strong coupling to environments. Specific simulations are performed for two-level systems embedded in Ohmic and sub-Ohmic reservoirs in the domains of coherent and incoherent dynamics of the polarization. In the latter regime, the notorious difficulty to access the long-time regime is overcome by combining simulations on moderate time scales with iteratively calculated initial densities. This allows us to extract relaxation rates for sub-Ohmic environments at finite temperatures and over a broad range of couplings and to compare them to analytical predictions. The time evolution of the von Neumann entropy provides insight into the quantum phase transition at thermal equilibrium from a delocalized to a localized state at zero temperature.
The dissipative quantum dynamics of a two-level system interacting with a structured reservoir consisting of a damped harmonic mode is investigated by means of the numerically exact path integral Monte Carlo method. This approach provides benchmark results in a broad range of parameter space, in particular, in those domains which are not accessible by approximate methods and alternative numerical schemes, that is, strong coupling between system and harmonic mode and from low to high temperatures. For low temperatures the numerical data are quantitatively in agreement with the noninteracting blip approximation only in the regimes of very weak and very strong coupling. It turns out that the entangled dynamics of the two-level system and the harmonic mode is relatively robust so that its signatures are observable up to relatively strong friction and high temperatures. Nonequilibrium initial preparations of the reservoir with respect to the initial state of the system give rise, for strong interactions, to a stepwise decay of the population, thus displaying coherent dynamics of the bath. The impact of an additional Ohmic bath coupled directly to the two-level system is studied as well, including the case where both reservoirs carry different temperatures.
We propose a new method to calculate ground state position dependent observables in quantum many-body systems. The method, which we call the path-integral diffusion Monte Carlo (PI-DMC) method, is essentially a combination of path-integral Monte Carlo (PIMC) and diffusion Monte Carlo (DMC) methods. The distribution resulting from a DMC simulation is further propagated in imaginary time by PIMC sampling. Tests of the new method for simple cases such as the harmonic oscillator, a double well, and a set of ten coupled harmonic oscillators show that the results for several observables converge rapidly to the exact result.
We develop an iterative, numerically exact approach for the treatment of nonequilibrium quantum transport and dissipation problems that avoids the real-time sign problem associated with standard Monte Carlo techniques. The method requires a well-defined decorrelation time of the nonlocal influence functional for proper convergence to the exact limit. Since finite decorrelation times may arise either from temperature or from a voltage drop at zero temperature, the approach is well suited for the description of the real-time dynamics of single-molecule devices and quantum dots driven to a steady state via interaction with two or more electron leads. We numerically investigate two nontrivial models: the evolution of the nonequilibrium population of a two-level system coupled to two electronic reservoirs, and quantum transport in the nonequilibrium Anderson model. For the latter case, two distinct formulations are described. Results are compared to those obtained by other techniques.
A major problem still confronting molecular simulations is how to determine time-correlation functions of many-body quantum systems. In this paper the results of the maximum entropy (ME) and singular value decomposition (SVD) analytic continuation methods for calculating real time quantum dynamics from path integral Monte Carlo calculations of imaginary time time-correlation functions are compared with analytical results for quantum mechanical vibrational relaxation processes. This system studied is an exactly solvable system: a harmonic oscillator bilinearly coupled to a harmonic bath. The ME and SVD methods are applied to exact imaginary-time correlation functions with various level of added random noise, and also to imaginary-time data from path integral Monte Carlo (PIMC) simulations. The information gathered in the present benchmark study is valuable for the application of the analytic continuation of PIMC data to complex systems.