相关论文: Dimer Metadynamics

We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength, using the recently proposed infrequent metadynamics approach (Tiwary and…

We consider a simple analytically tractable model of metastability and ageing. In this model, a particle can jump left or right by two steps to an unoccupied site, but only if the the site in between is occupied. We show that the model is…

Trapped Bosons exhibit fundamental physical phenomena and are potentially useful for quantum technologies. We present a method for simulating Bosons using path integral molecular dynamics. A main challenge for simulations is including all…

We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…

We propose a replica-exchange method (REM) which does not use pseudo random numbers. For this purpose, we first give a conditional probability for Gibbs sampling replica-exchange method (GSREM) based on the heat bath method. In GSREM,…

The development of powerful numerical techniques has drastically improved our understanding of quantum matter out of equilibrium. Inspired by recent progress in the area of noisy intermediate-scale quantum devices, this paper highlights…

Exploring the free-energy landscape along reaction coordinates or system parameters $\lambda$ is central to many studies of high-dimensional model systems in physics, e.g. large molecules or spin glasses. In simulations this usually…

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently…

We considered a higher-dimensional extension for the replica-exchange Wang-Landau algorithm to perform a random walk in the energy and magnetization space of the two-dimensional Ising model. This hybrid scheme combines the advantages of…

In this short note we sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to generalized move sets that allow a variety of optimizations…

Nested sampling (NS) has emerged as a powerful tool for exploring thermodynamic properties in materials science. However, its efficiency is often hindered by the limitations of Markov chain Monte Carlo (MCMC) sampling. In strongly…

Intrinsically nonlinear coupled systems present different oscillating components that exchange energy among themselves. We present a new approach to deal with such energy exchanges and to investigate how it depends on the system control…

A new master equation to mimic the dynamics of a collection of interacting random walkers in an open system is proposed and solved numerically.In this model, the random walkers interact through excluded volume interaction (single-file…

We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each…

We present a mesoscopic model for thermoelectric phenomena in terms of an interacting particle system, a lattice electron gas dynamics that is a suitable extension of the standard simple exclusion process. We concentrate on electronic heat…

We extend replica exchange simulation in two ways, and apply our approaches to biomolecules. The first generalization permits exchange simulation between models of differing resolution -- i.e., between detailed and coarse-grained models.…

New method to simulate heat transport in multiphase lattice Boltzmann (LB) method is proposed. The energy transport equation needs to be solved when phase boundaries are present. Internal energy is represented by an additional set of…

In this work, we aimed to replicate and extend the results presented in the DiffFluid paper[1]. The DiffFluid model showed that diffusion models combined with Transformers are capable of predicting fluid dynamics. It uses a denoising…

It was realized two decades ago that the two-dimensional diffusive Fermi liquid phase is unstable against arbitrarily weak electron-electron interactions. Recently, using the nonlinear sigma model developed by Finkelstein, several authors…

We propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…