Phase changes in 38-atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles Abstract We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the mol...

Several authors discuss how the simulated tempering scheme provides a very simple mechanism for introducing regenerations within a Markov chain. In this paper we explain how regenerative simulated tempering schemes provide a very natural mechanism for perfect simulation. We use this to provide a perfect simulation algorithm, which uses a single-sweep forward-simulation without the need for recu...

cryogenic treatment can be used as a supplemental treatment that is performed on some tool steels between quenching and tempering as an effective method for decreasing retained austenite and increasing wear resistance. in this research, the effect of deep cryogenic treatment (dct) on dimensional stability and mechanical properties of 80crmo12 5 tool steel was investigated. the martensitic trans...

The relative performances of different implementations of the Wang-Landau method are assessed on two classes of systems with continuous degrees of freedom, namely, two polypeptides and two atomic Lennard-Jones clusters. Parallel tempering Monte Carlo simulations serve as a reference, and we pay particular attention to the variations of the multiplicative factor f during the course of the simula...

We show that the acceptance probability for swaps in the parallel tempering Monte Carlo method for classical canonical systems is given by a universal function that depends on the average statistical fluctuations of the potential and on the ratio of the temperatures. The law, called the incomplete beta function law, is valid in the limit that the two temperatures involved in swaps are close to ...

In the past two decades, the simulated annealing technique has been considered as a powerful approach to handle many NP-hard optimization problems in VLSI designs. Recently, a new Monte Carlo and optimization technique, named simulated tempering, was invented and has been successfully applied to many scientific problems, from random field Ising modeling to the traveling salesman problem. It is ...

Tail estimates are developed for power law probability distributions with exponential tempering, using a conditional maximum likelihood approach based on the upper order statistics. Tempered power law distributions are intermediate between heavy power-law tails and Laplace or exponential tails, and are sometimes called “semiheavy” tailed distributions. The estimation method is demonstrated on s...

D. A. Skobir Balantič, B. Žužek, F. Vodopivec, Institute of Metals and Technology, Ljubljana, Slovenia Specimens of high chromium creep resistant steel were tempered at 800 °C for different times and examined in SEM. After short tempering stringers of cementite particles are formed at ferrite grain boundaries. By longer tempering, the content of chromium and molybdenum increase up to Cr18Fe3Mo2...

In these lectures I describe some theoretical tools and numerical techniques to investigate glassy systems. The discussion is centered on spin glasses where there has been a large amount of theoretical as well as numerical work during the recent years. After discussing the utility of introducing real replicas in numerical simulations, I analyze topics such as equilibration methods and the analy...

Parallel tempering molecular dynamics simulations have been performed for 1,4-polybutadiene polymer melts in the 323 K–473 K temperature domain at atmospheric pressure. The parallel tempering approach provides a vast improvement in the equilibration and sampling of conformational phase space for the atomistic melt chains in comparison with conventional molecular dynamics simulations even for mo...