Fine Tuning Classical and Quantum Molecular Dynamics using a Generalized Langevin Equation

Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. By developing quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, we show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modelling of vibrational dynamics of molecules, liquids and solids

Concepts of quantum non-Markovianity: a hierarchy

Markovian approximation is a widely-employed idea in descriptions of the dynamics of open quantum systems (OQSs). Although it is usually claimed to be a concept inspired by classical Markovianity, the term quantum Markovianity is used inconsistently and often unrigorously in the literature. In this report we compare the descriptions of classical stochastic processes and quantum stochastic processes (as arising in OQSs), and show that there are inherent differences that lead to the non-trivial problem of characterizing quantum non-Markovianity. Rather than proposing a single definition of quantum Markovianity, we study a host of Markov-related concepts in the quantum regime. Some of these concepts have long been used in quantum theory, such as quantum white noise, factorization approximation, divisibility, Lindblad master equation, etc.. Others are first proposed in this report, including those we call past-future independence, no (quantum) information backflow, and composability. All of these concepts are defined under a unified framework, which allows us to rigorously build hierarchy relations among them. With various examples, we argue that the current most often used definitions of quantum Markovianity in the literature do not fully capture the memoryless property of OQSs. In fact, quantum non-Markovianity is highly context-dependent. The results in this report, summarized as a hierarchy figure, bring clarity to the nature of quantum non-Markovianity.Comment: Clarifications and references added; discussion of the related classical hierarchy significantly improved. To appear in Physics Report

Stability measures in metastable states with Gaussian colored noise

We present a study of the escape time from a metastable state of an overdamped Brownian particle, in the presence of colored noise generated by Ornstein-Uhlenbeck process. We analyze the role of the correlation time on the enhancement of the mean first passage time through a potential barrier and on the behavior of the mean growth rate coefficient as a function of the noise intensity. We observe the noise enhanced stability effect for all the initial unstable states used, and for all values of the correlation time $\tau_c$ investigated. We can distinguish two dynamical regimes characterized by weak and strong correlated noise respectively, depending on the value of $\tau_c$ with respect to the relaxation time of the system.Comment: 6 pages, 7 figure

Simulations of Noise in Disordered Systems

We use particle dynamics simulations to probe the correlations between noise and dynamics in a variety of disordered systems, including superconducting vortices, 2D electron liquid crystals, colloids, domain walls, and granular media. The noise measurements offer an experimentally accessible link to the microscopic dynamics, such as plastic versus elastic flow during transport, and can provide a signature of dynamical reordering transitions in the system. We consider broad and narrow band noise in transport systems, as well as the fluctuations of dislocation density in a system near the melting transition.Comment: 12 pages, 9 postscript figures, requires spie.cls. SPIE Conference on Fluctuations and Noise 2003, invited contributio

Transient Resetting: A Novel Mechanism for Synchrony and Its Biological Examples

The study of synchronization in biological systems is essential for the understanding of the rhythmic phenomena of living organisms at both molecular and cellular levels. In this paper, by using simple dynamical systems theory, we present a novel mechanism, named transient resetting, for the synchronization of uncoupled biological oscillators with stimuli. This mechanism not only can unify and extend many existing results on (deterministic and stochastic) stimulus-induced synchrony, but also may actually play an important role in biological rhythms. We argue that transient resetting is a possible mechanism for the synchronization in many biological organisms, which might also be further used in medical therapy of rhythmic disorders. Examples on the synchronization of neural and circadian oscillators are presented to verify our hypothesis.Comment: 17 pages, 7 figure