Related papers: Comparing different protocols of temperature selec…
We investigate the collective behavior of an Ising lattice gas, driven to non-equilibrium steady states by being coupled to {\em two} thermal baths. Monte Carlo methods are applied to a two-dimensional system in which one of the baths is…
We present results from Monte Carlo simulations of the two- and three-dimensional gauge glass at low temperature using the parallel tempering Monte Carlo method. Our results in two dimensions strongly support the transition being at T_c=0.…
The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods metadynamics and inte-grated tempering sampling. In…
We present here two novel algorithms for simulated tempering simulations, which break detailed balance condition (DBC) but satisfy the skewed detailed balance to ensure invariance of the target distribution. The irreversible methods we…
The jump-walking Monte-Carlo algorithm is revisited and updated to study the equilibrium properties of systems exhibiting quasi-ergodicity. It is designed for a single processing thread as opposed to currently predominant algorithms for…
In this work we present a new method of black-box optimization and constraint satisfaction. Existing algorithms that have attempted to solve this problem are unable to consider multiple modes, and are not able to adapt to changes in…
We propose a new sampling method, the thermostat-assisted continuously-tempered Hamiltonian Monte Carlo, for Bayesian learning on large datasets and multimodal distributions. It simulates the Nos\'e-Hoover dynamics of a…
The effect of different move sets on the folding kinetics of the Monte Carlo simulations is analysed based on the conformation-network and the temperature-dependent folding kinetics. A new scheme of implementing Metropolis algorithm is…
The uniform electron gas (UEG) at finite temperature is of high current interest due to its key relevance for many applications including dense plasmas and laser excited solids. In particular, density functional theory heavily relies on…
The algorithm based on integration over Lefschetz thimbles is a promising method to resolve the sign problem for complex actions. However, this algorithm often meets a difficulty in actual Monte Carlo calculations because the configuration…
One-dimensional Heisenberg spin 1/2 chains with random ferro- and antiferromagnetic bonds are realized in systems such as $Sr_3 CuPt_{1-x} Ir_x O_6$. We have investigated numerically the thermodynamic properties of a generic random bond…
High and low temperature relaxation of crystal steps are described in a unified picture, using a continuum model based on a modified expression of the step free energy. Results are in agreement with experiments and Monte Carlo simulations…
While generally considered computationally expensive, Uncertainty Quantification using Monte Carlo sampling remains beneficial for applications with uncertainties of high dimension. As an extension of the naive Monte Carlo method, the…
Earth's temperature variability can be partitioned into internal and externally-forced components. Yet, underlying mechanisms and their relative contributions remain insufficiently understood, especially on decadal to centennial timescales.…
We have performed parallel tempering Monte Carlo simulations using a simple continuum heteropolymer model for proteins. All ten heteropolymer sequences which we have studied have shown first-order transitions at low temperature to ordered…
We propose a new generalized-ensemble algorithm, which we refer to as the multibaric-multithermal Monte Carlo method. The multibaric-multithermal Monte Carlo simulations perform random walks widely both in volume space and in potential…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
We present a lattice Monte Carlo algorithm based on the one originally proposed by Maggs and Rossetto for simulating electrostatic interactions in inhomogeneous dielectric media. The original algorithm is known to produce attractive…
The simulation of heat flow through heterogeneous material is important for the design of structural and electronic components. Classical analytical solutions to the heat equation PDE are not known for many such domains, even those having…
A method for making realistic estimates of the density of levels in even-even nuclei is presented making use of the Monte Carlo shell model (MCSM). The procedure follows three basic steps: (1) computation of the thermal energy with the…