Related papers: Advanced Thermostats for Molecular Dynamics
Describing open quantum systems far from equilibrium is challenging, in particular when the environment is mesoscopic, when it develops nonequilibrium features during the evolution, or when the memory effects cannot be disregarded. Here, we…
We study the dynamics of the oscillating gauged scalar field in a thermal bath. A Langevin type equation of motion of the scalar field, which contains both dissipation and fluctuation terms, is derived by using the real-time finite…
Thermostats models in space dimension d=1,2,3 for nonequilibrium statistical mechanics are considered and it is shown that, in the thermodynamic limit, the evolutions admit infinitely many constants of motion: namely the intensive…
In this work, we study the nonequilibrium statistical properties of the relaxation dynamics of a nanoparticle trapped in a harmonic potential. We report an exact time-dependent analytical solution to the Langevin dynamics that arises from…
Energy transport is a fundamental physical process that plays a prominent role in the function and performance of myriad systems and technologies. Recent experimental measurements have shown that subjecting a macroscale system to a…
Kinetic instabilities in weakly collisional, high beta plasmas are investigated using two-dimensional hybrid expanding box simulations with Coulomb collisions modeled through the Langevin equation (corresponding to the Fokker-Planck one).…
We study the approach to equilibrium for a scalar field which is coupled to a large thermal bath. Our analysis of the initial value problem is based on Kadanoff-Baym equations which are shown to be equivalent to a stochastic Langevin…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…
We investigate the dynamics of heavy impurities embedded in an ultra-cold Fermi gas by using a Generalized Langevin equation. The latter -- derived by means of influence functional theory -- describes the stochastic classical dynamics of…
We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients…
A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as…
We present a new time-dependent Density Functional approach to study the relaxational dynamics of an assembly of interacting particles subject to thermal noise. Starting from the Langevin stochastic equations of motion for the velocities of…
Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into few important degrees of freedom which…
In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…
The origins of thermodynamics from the microscopic properties of matter have not been satisfactorily accounted for. This work presents a formulation that connects Lagrangian mechanics to thermodynamics. By using such a formulation and…
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Modelling these quantum nuclear effects accurately requires computationally demanding path integral techniques. Considerable…
We study the Langevin dynamics of a heteropolymer by means of a mode-coupling approximation scheme, giving rise to a set of coupled integro-differential equations relating the response and correlation functions. The analysis shows that…
A colloidal particle is a prominent example of a stochastic system, and, if suspended in a simple viscous liquid, very closely resembles the case of an ideal random walker. A variety of new phenomena have been observed when such colloid is…
We consider optimization of the average entropy production in inhomogeneous temperature environments within the framework of stochastic thermodynamics. For systems modeled by Langevin equations (e.g. a colloidal particle in a heat bath) it…
We study the relaxational dynamics of flux lines in high-temperature superconductors with random pinning using Langevin dynamics. At high temperatures the dynamics is stationary and the fluctuation dissipation theorem (FDT) holds. At low…