Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userAccurate and robust splitting methods for the generalized Langevin equation with a positive Prony series memory kernel
143
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
We study numerical methods for the generalized Langevin equation (GLE) with a positive Prony series memory kernel, in which case the GLE can be written in an extended variable Markovian formalism. We propose a new splitting method that is easy to implement and is able to substantially improve the accuracy and robustness of GLE simulations in a wide range of the parameters. An error analysis is performed in the case of a one-dimensional harmonic oscillator, revealing that all but one averages are exact for the newly proposed method. Various numerical experiments in both equilibrium and nonequilibrium simulations are also conducted to demonstrate the superiority of the newly proposed method over popular alternative schemes in interacting multi-particle systems.
rate research
Read More
In light of the recently published complete set of statistically correct GJ methods for discrete-time thermodynamics, we revise the differential operator splitting method for the Langevin equation in order to comply with the basic GJ thermodynamic sampling features, namely the Boltzmann distribution and Einstein diffusion, in linear systems. This revision, which is based on the introduction of time scaling along with flexibility of a discrete-time velocity attenuation parameter, provides a direct link between the ABO splitting formalism and the GJ methods. This link brings about the conclusion that any GJ method has at least weak second order accuracy in the applied time step. It further helps identify a novel half-step velocity, which simultaneously produces both correct kinetic statistics and correct transport measures for any of the statistically sound GJ methods. Explicit algorithmic expressions are given for the integration of the new half-step velocity into the GJ set of methods. Numerical simulations, including quantum-based molecular dynamics (QMD) using the QMD suite LATTE, highlight the discussed properties of the algorithms as well as exhibit the direct application of robust, time step independent stochastic integrators to quantum-based molecular dynamics.
We study generalized diffusion-wave equation in which the second order time derivative is replaced by integro-differential operator. It yields time fractional and distributed order time fractional diffusion-wave equations as particular cases. We consider different memory kernels of the integro-differential operator, derive corresponding fundamental solutions, specify the conditions of their non-negativity and calculate mean squared displacement for all cases. In particular, we introduce and study generalized diffusion-wave equations with regularized Prabhakar derivative of single and distributed orders. The equations considered can be used for modeling broad spectrum of anomalous diffusion processes and various transitions between different diffusion regimes.
In this paper, we study the diffusive limit of solutions to the generalized Langevin equation (GLE) in a periodic potential. Under the assumption of quasi-Markovianity, we obtain sharp longtime equilibration estimates for the GLE using techniques from the theory of hypocoercivity. We then prove asymptotic results for the effective diffusion coefficient in three limiting regimes: the short memory, the overdamped and the underdamped limits. Finally, we employ a recently developed spectral numerical method in order to calculate the effective diffusion coefficient for a wide range of (effective) friction coefficients, confirming our asymptotic results.
In the current work we build a difference analog of the Caputo fractional derivative with generalized memory kernel ($_lambda$L2-1$_sigma$ formula). The fundamental features of this difference operator are studied and on its ground some difference schemes generating approximations of the second order in time for the generalized time-fractional diffusion equation with variable coefficients are worked out. We have proved stability and convergence of the given schemes in the grid $L_2$ - norm with the rate equal to the order of the approximation error. The achieved results are supported by the numerical computations performed for some test problems.
We show how to derive a simple integrator for the Langevin equation and illustrate how it is possible to check the accuracy of the obtained distribution on the fly, using the concept of effective energy introduced in a recent paper [J. Chem. Phys. 126, 014101 (2007)]. Our integrator leads to correct sampling also in the difficult high-friction limit. We also show how these ideas can be applied in practical simulations, using a Lennard-Jones crystal as a paradigmatic case.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
