Related papers: Strengths and Weaknesses of Parallel Tempering
In finite-size scaling analyses of Monte Carlo simulations of second-order phase transitions one often needs an extended temperature/energy range around the critical point. By combining the replica-exchange algorithm with cluster updates…
A new Monte Carlo scheme based on the system of Tsallis's generalized statistical mechanics is applied to a simple double well potential to calculate the canonical thermal average of potential energy. Although we observed serious…
We investigate the phase structure of the random-field Ising model with a bimodal random field distribution. Our aim is to test for the possibility of an equilibrium spin-glass phase, and for replica symmetry breaking (RSB) within such a…
We describe a new, biased Monte Carlo scheme to determine the crystal structures of zeolites from powder diffraction data. We test the method on all publicly known zeolite materials, with success in all cases. We show that the method of…
The "alignment tax" of post-training is typically framed as a drop in task accuracy. We show it also involves a severe loss of calibration, making models overconfident, less reliable, and model outputs less diverse. We show that this…
We implemented a parallel version of the multicanonical algorithm and applied it to a variety of systems with phase transitions of first and second order. The parallelization relies on independent equilibrium simulations that only…
We propose and use a novel, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this new method to simulate a standard model of a glass forming binary mixture above and below the…
Many metastable systems can nucleate to multiple competing stable or intermediate metastable states. In this work, a Potts model, subject to external fields, is used to study the competitive nucleation of two phases attempting to grow on a…
Monte Carlo simulations of the Ising model play an important role in the field of computational statistical physics, and they have revealed many properties of the model over the past few decades. However, the effect of frustration due to…
Monte-Carlo simulations and ground-state calculations have been used to map out the phase diagram of a system of classical spins, on a simple cubic lattice, where nearest-neighbor pairs of spins are coupled via competing antiferromagnetic…
We investigate the performance of the hybrid Monte Carlo algorithm in updating non-trivial global topological structures. We find that the hybrid Monte Carlo algorithm has serious problems decorrelating the global topological charge. This…
An efficient Monte Carlo method is extended to evaluate directly domain-wall free-energy for randomly frustrated spin systems. Using the method, critical phenomena of spin-glass phase transition is investigated in 4d +/-J Ising model under…
We describe the study of thermodynamics of materials using replica-exchange Wang-Landau (REWL) sampling, a generic framework for massively parallel implementations of the Wang-Landau Monte Carlo method. To evaluate the performance and…
We have studied the approach to equilibrium of islands and pores in two dimensions. The two-regime scenario observed when islands evolve according to a set of particular rules, namely relaxation by steps at low temperature and smooth at…
We propose two efficient algorithms for configurational sampling of systems with rough energy landscape. The first one is a new method for the determination of the multicanonical weight factor. In this method a short replica-exchange…
Auxiliary variable methods such as the Parallel Tempering and the cluster Monte Carlo methods generate samples that follow a target distribution by using proposal and auxiliary distributions. In sampling from complex distributions, these…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
A co-polycondensation reaction is discussed analytically and by Monte-Carlo simulations where two reactive units compete for reactions with an alternating third reactive unit, whereby irreversible reactions replace bonds which are able to…
The potential energy profile of a binary switch is a symmetric double well. Switching between the wells without energy dissipation requires time-modulating the potential barrier separating them and tilting the profile towards the desired…
Successful computer studies of glass-forming materials need to overcome both the natural tendency to structural ordering and the dramatic increase of relaxation times at low temperatures. We present a comprehensive analysis of eleven…