The classical spin-vector Monte Carlo (SVMC) model is a reference benchmark for the performance of quantum annealer. Yet, as method, SVMC unsuited an accurate description annealing dynamics in real-time.We introduce Langevin (SVL) alternative which time evolution described by dynamics. SVL shown to provide more stringent test than identification signatures devices, we illustrate describing Kibb...

The Strictly Correlated Electrons (SCE) limit of the Levy–Lieb functional in Density Functional Theory (DFT) gives rise to a symmetric multi-marginal optimal transport problem with Coulomb cost, where number marginal laws is equal electrons system, which can be very large relevant applications. In this work, we design numerical method, built upon constrained overdamped Langevin processes solve ...

Computer simulations of colloidal suspensions are discussed. The simulations are based on the Langevin equations, pairwise interaction between colloidal particles and take into account Brownian, hydrodynamic and colloidal forces. Comparison of two models, one taking into account inertial term in Langevin equation and another based on diffusional approximation proposed in [D.L. Ermak, J.A. McCam...

Using Langevin dynamics simulations in three dimensions, we investigate the dynamics of polymer translocation into the regions between two parallel plane walls with separation R under a driving force F. Compared with an unconfined environment, the translocation dynamics is greatly changed due to the crowding effect of the partially translocated monomers. The translocation time tau initially dec...

We introduce an unbiased protocol for performing rotational moves in rigid-body dynamics simulations. This approach-based on the analytic solution for the rotational equations of motion for an orthogonal coordinate system at constant angular velocity-removes deficiencies that have been largely ignored in Brownian dynamics simulations, namely errors for finite rotations that result from applying...

The parallel replica dynamics, originally developed by A. F. Voter, efficiently simulates very long trajectories of metastable Langevin dynamics. We present an analogous algorithm for discrete time Markov processes. Such Markov processes naturally arise, for example, from the time discretization of a continuous time stochastic dynamics. Appealing to properties of quasistationary distributions, ...

The work fluctuations of an oscillator in contact with a thermostat and driven out of equilibrium by an external force are studied experimentally and theoretically within the context of fluctuation theorems. The oscillator dynamics is modeled by a second order Langevin equation. Both the transient and stationary state fluctuation theorems hold and the finite time corrections are very different ...

We have derived exact Langevin equations for a model of quasispecies dynamics. The inherent multiplicative reaction noise is complex and its statistical properties are specified completely. The numerical simulation of the complex Langevin equations is carried out using the Cholesky decomposition for the noise covariance matrix. This internal noise, which is due to diffusion-limited reactions, p...

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 discrete time, and consider how to remove or reduce the bias. We point out the difficulty is that the heat flow is exactly solvable, but neither its forward nor bac...

Functionally relevant slow conformational motions of proteins are, at present, in most cases inaccessible to molecular dynamics (MD) simulations. The main reason is that the major part of the computational effort is spend for the accurate description of a huge number of high frequency motions of the protein and the surrounding solvent. The accumulated influence of these fluctuations is crucial ...