相关论文: Classical Langevin Dynamics for Model Hamiltonians

A method to construct Hamiltonian theories for systems of both ordinary and partial differential equations is presented. The knowledge of a Lagrangian is not at all necessary to achieve the result. The only ingredients required for the…

We study relations between vakonomically and nonholonomically constrained Lagrangian dynamics for the same set of linear constraints. The basic idea is to compare both situations at the level of variational principles, not equations of…

We analyze the dynamical equations obeyed by a classical system with position-dependent mass. It is shown that there is a non-conservative force quadratic in the velocity associated to the variable mass. We construct the Lagrangian and the…

We study the exponential convergence to the stationary state for nonequilibrium Langevin dynamics, by a perturbative approach based on hypocoercive techniques developed for equilibrium Langevin dynamics. The Hamiltonian and overdamped…

We consider the physical model of a classical mechanical system (called "small system") undergoing repeated interactions with a chain of identical small pieces (called "environment"). This physical setup constitutes an advantageous way of…

This paper considers systems subject to nonholonomic constraints which are not uniform on the whole configuration manifold. When the constraints change, the system undergoes a transition in order to comply with the new imposed conditions.…

We recently showed that the dynamics of coarse-grained observables in systems out of thermal equilibrium are governed by the non-stationary generalized Langevin equation [J. Chem. Phys. 147, 214110 (2017), J. Chem. Phys. 150, 174118…

We show that the coarse-grained dynamics model with the time-dependent and fluctuating potential (transient potential) can be derived from the microscopic Hamiltonian dynamics. The concept of the transient potential was first introduced…

The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…

We present a novel and rigorous approach to the Langevin dynamics of ideal polymer chains subject to internal distance constraints. The permanent constraints are modelled by harmonic potentials in the limit when the strength of the…

We extend the Langevin dynamics so that particles can be exchanged with a particle reservoir. We show that grand canonical ensembles are realized at equilibrium and derive the relations of thermodynamics for processes between equilibrium…

We show how to write a set of brackets for the Langevin equation, describing the dissipative motion of a classical particle, subject to external random forces. The method does not rely on an action principle, and is based solely on the…

This work concerns a study of the quantum mechanical extension of the work of Horwitz et al. [1] on the stability of classical Hamiltonian systems by geometrical methods. Simulations are carried out for several important examples, these…

In this paper we propose a new formalism to map history-dependent metadynamics in a Markovian process. We apply this formalism to a model Langevin dynamics and determine the equilibrium distribution of a collection of simulations. We…

The present study is based on a recent success of the second-order stochastic fluctuation theory in describing time autocorrelations of equilibrium and nonequilibrium physical systems. In particular, it was shown to yield values of the…

An overview is given of recent advances in nonequilibrium statistical mechanics on the basis of the theory of Hamiltonian dynamical systems and in the perspective provided by the nanosciences. It is shown how the properties of relaxation…

The Langevin equation accounts for unresolved bath degrees of freedom driving the system toward the bath temperature. Because of this, numerical solutions of the Langevin equation have a long history. Here, we recapitulate, combine, and…

Learning and predicting the dynamics of physical systems requires a profound understanding of the underlying physical laws. Recent works on learning physical laws involve generalizing the equation discovery frameworks to the discovery of…

We introduce a new method to accurately and efficiently estimate the effective dynamics of collective variables in molecular simulations. Such reduced dynamics play an essential role in the study of a broad class of processes, ranging from…

In order to derive a large set of Hamiltonian dynamical systems, but with only first order Lagrangian, we resort to the formulation in terms of Lagrange-Souriau 2-form formalism. A wide class of systems derived in different phenomenological…