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We study the dynamics of tilted one-dimensional Bose-Hubbard model for two distinct protocols using numerical diagonalization for finite sized system ($N\le 18$). The first protocol involves periodic variation of the effective electric…
Optimal mass transport, also known as the earth mover's problem, is an optimization problem with important applications in various disciplines, including economics, probability theory, fluid dynamics, cosmology and geophysics to cite a few.…
We investigate the dynamics of microcapsules in linear shear flow within a reduced model with two degrees of freedom. In previous work for steady shear flow, the dynamic phases of this model, i.e. swinging, tumbling and intermittent…
To study materials phenomena simultaneously at various length scales, descriptions in which matter can be coarse grained to arbitrary levels, are necessary. Attempts to do this in the static regime (i.e. zero temperature) have already been…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
It was conjectured recently that Statiscally Preserved Structures underlie the statistical physics of turbulent transport processes. We analyze here in detail the time-dependent (non compact) linear operator that governs the dynamics of…
The zero dynamics of infinite-dimensional systems can be difficult to characterize. The zero dynamics of boundary control systems are particularly problematic. In this paper the zero dynamics of port-Hamiltonian systems are studied. A…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
It is notoriously difficult to apply statistical mechanics to generally covariant systems, because the notions of time, energy and equilibrium are seriously modified in this context. We discuss the conditions under which weaker versions of…
Statistical mechanics of the discrete nonlinear Schr\"odinger equation is studied by means of analytical and numerical techniques. The lower bound of the Hamiltonian permits the construction of standard Gibbsian equilibrium measures for…
The so-called ``adiabatic elimination'' of fast decaying degrees of freedom in open quantum systems can be performed with a series expansion in the timescale separation. The associated computations are significantly more difficult when the…
The goal of robust motion planning consists of designing open-loop controls which optimally steer a system to a specific target region while mitigating uncertainties and disturbances which affect the dynamics. Recently, stochastic optimal…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
We present a theory of modified reduced dynamics in the presence of counting fields. Reduced dynamics techniques are useful for describing open quantum systems at long emergent timescales when the memory timescales are short. However, they…
We propose score dynamics (SD), a general framework for learning accelerated evolution operators with large timesteps from molecular-dynamics simulations. SD is centered around scores, or derivatives of the transition log-probability with…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
A numerical method is proposed for simulation of composite open quantum systems. It is based on Lindblad master equations and adiabatic elimination. Each subsystem is assumed to converge exponentially towards a stationary subspace, slightly…
We analyse a numerical scheme for a system arising from a novel description of the standard elastic--perfectly plastic response. The elastic--perfectly plastic response is described via rate-type equations that do not make use of the…
Driven particles in presence of crowded environment, obstacles or kinetic constraints often exhibit negative differential mobility (NDM) due to their decreased dynamical activity. We propose a new mechanism for complex many-particle systems…