Related papers: Langevin Thermostat for Rigid Body Dynamics
We develop a numerical method to simulate mechanical objects in a viscous medium at a scale where inertia is negligible. Fibers, spheres and other voluminous objects are represented with points. Different types of connections are used to…
In this review we present the current state-of-the-art on complex Langevin simulations and their implications for the QCD phase diagram. After a short summary of the complex Langevin method, we present and discuss recent developments. Here…
Langevin integrators based on operator splitting are widely used in molecular dynamics. This work examines Langevin splitting schemes from the perspective of their internal trajectories and observation points, complementing existing…
We have developed and tested a simplified but versatile numerical model of nanoparticles' aggregation using Langevin dynamics. The model is particularly capable of simulating aggregation in an evaporating (or condensing) microdroplet. It…
We develop an efficient sampling method by simulating Langevin dynamics with an artificial force rather than a natural force by using the gradient of the potential energy. The standard technique for sampling following the predetermined…
In this paper we introduce and analyse Langevin samplers that consist of perturbations of the standard underdamped Langevin dynamics. The perturbed dynamics is such that its invariant measure is the same as that of the unperturbed dynamics.…
We present a novel method for drawing samples from Gibbs distributions with densities of the form $\pi(x) \propto \exp(-U(x))$. The method accelerates the unadjusted Langevin algorithm by introducing an inertia term similar to Polyak's…
We study the problem of a potential interaction of a finite-dimensional Lagrangian system (an oscillator) with a linear infinite-dimensional one (a thermostat). In spite of the energy preservation and the Lagrangian (Hamiltonian) nature of…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
Dissipative Particle Dynamics (DPD) is a popular simulation model for investigating hydrodynamic behavior of systems with non-negligible equilibrium thermal fluctuations. DPD employs soft core repulsive interactions between the system…
A rigorous two-thermostat formulation for ab-initio molecular dynamics using the fictitious Lagrangian approach is presented. It integrates the concepts of mass renormalization and temperature control for the wave functions. The new…
Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type…
The advantages of performing Langevin Dynamics in extended systems are discussed. A simple Langevin Dynamics scheme for producing the canonical ensemble is reviewed, and is then extended to the Hoover ensemble. We show that the resulting…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
Complex network analysis methods have been widely applied to nonlinear systems, but applications within fluid mechanics are relatively few. In this paper, we use a network for the Lagrangian dynamics of the velocity gradient tensor (VGT),…
Machine learning is applied to investigate the phase transition of two-dimensional complex plasmas. The Langevin dynamics simulation is employed to prepare particle suspensions in various thermodynamic states. Based on the resulted particle…
We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…
We consider a classical model of non-equilibrium statistical mechanics accounting for non-Markovian effects, which is referred to as the Generalized Langevin Equation in the literature. We derive reduced Markovian descriptions obtained…
We study sampling as optimization in the space of measures. We focus on gradient flow-based optimization with the Langevin dynamics as a case study. We investigate the source of the bias of the unadjusted Langevin algorithm (ULA) in…
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…