相关论文: Accelerated dynamics with the dynamical activation…

We use numerical simulations to study the dynamics of dense assemblies of self-propelled particles in the limit of extremely large, but finite, persistence times. In this limit, the system evolves intermittently between mechanical…

We give a mathematical framework for temperature accelerated dynamics (TAD), an algorithm proposed by M.R. S{\o}rensen and A.F. Voter to efficiently generate metastable stochastic dynamics. Using the notion of quasistationary distributions,…

Commonly studied cellular automata are memoryless and have fixed topology of connections between cells. However by allowing updates of links and short-term memory in cells we may potentially discover novel complex regimes of spatio-temporal…

Current molecular dynamic simulations of biomolecules using multiple time steps to update the slowingly changing force are hampered by an instability occuring at time step equal to half the period of the fastest vibrating mode. This has…

To further study the application of waveform relaxation methods in fluid dynamics in actual computation, this paper provides a general theoretical analysis of discrete-time waveform relaxation methods for solving linear DAEs. A class of…

We introduce a method "DMT" for approximating density operators of 1D systems that, when combined with a standard framework for time evolution (TEBD), makes possible simulation of the dynamics of strongly thermalizing systems to arbitrary…

Atomic-scale manipulation in scanning tunneling microscopy has enabled the creation of quantum states of matter based on artificial structures and extreme miniaturization of computational circuitry based on individual atoms. The ability to…

Active matter represents a broad class of systems that evolve far from equilibrium due to the local injection of energy. Like their passive analogues, transformations between distinct metastable states in active matter proceed through rare…

A deformable body can rotate even with no angular momentum, simply by changing its shape. A good example is a falling cat, how it maneuvers in air to land on its feet. Here a first principles molecular level example of the phenomenon is…

We develop a perturbation theory of quantum (and classical) master equations with slowly varying parameters, applicable to systems which are externally controlled on a time scale much longer than their characteristic relaxation time. We…

The output of molecular dynamics simulations is high-dimensional, and the degrees of freedom among the atoms are related in intricate ways. Therefore, a variety of analysis frameworks have been introduced in order to distill complex motions…

Through participatory design, we are developing a computational system for the semi-automated assessment of the Action Research Arm Test (ARAT) for stroke rehabilitation. During rehabilitation assessment, clinicians rate movement segments…

In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design…

A quantum mechanical treatment of an asymmetric double-well potential (DWP) interacting with a heat bath is presented for circumstances where the contribution of higher vibrational levels to the relaxation dynamics cannot be excluded from…

Analysing learning in Multi-Agent Reinforcement Learning (MARL) environments is challenging, in particular with respect to \textit{individual} decision-making. Practitioners frequently struggle to compare training runs due to the inherent…

A properly designed controller can help improve the quality of experimental measurements or force a dynamical system to follow a completely new time-evolution path. Recent developments in deep reinforcement learning have made steep advances…

Time-dependent kinetic models are ubiquitous in computational science and engineering. The underlying integro-differential equations in these models are high-dimensional, comprised of a six--dimensional phase space, making simulations of…

We introduce a quantum algorithm for simulating the time-dependent Dirac equation in 3+1 dimensions using discrete-time quantum walks. Thus far, promising quantum algorithms have been proposed to simulate quantum dynamics in…

The process of finding activated transitions in localized spin systems with continuous degrees of freedom is developed based on a magnetic variant of the Activation-Relaxation Technique (mART). In addition to the description of the method…

We study numerically the problem of dynamical thermalization of interacting cold fermionic atoms placed in an isolated Sinai-oscillator trap. This system is characterized by a quantum chaos regime for one-particle dynamics. We show that for…