We have developed atomic scale simulations of thin film growth using Kinetic Monte Carlo (KMC) method. We have applied the method to the two extreme cases of GaAs(100) growth and to the dry oxidation of Si(100), observing similar features. We show that these features are characteristics of molecule-surface interactions We consider that the molecules As2 and O2 are first adsorbed in the physisor...

* In this article we show the deep connections between discrepancy theory on the one hand and quasi-Monte Carlo integration on the other. Discrepancy theory was established as an area of research going back to the seminal paper by Weyl (1916), whereas Monte Carlo (and later quasi-Monte Carlo) was invented in the 1940s by John von Neumann and Stanislaw Ulam to solve practical problems. The conne...

We demonstrate that the recently introduced pruned-enriched Rosenbluth method (PERM) leads to extremely efficient algorithms for the folding of simple model proteins. We test them on several models for lattice heteropolymers, and compare to published Monte Carlo studies. In all cases our algorithms are faster than previous ones, and in several cases we find new minimal energy states. In additio...

The application of the diffusion Monte Carlo method to a strongly interacting Fermi system as normal liquid 3 He is explored. We show that the fixed-node method together with the released-node technique and a systematic method to analytically improve the nodal surface constitute an efficient strategy to improve the calculation up to a desired accuracy. This methodology shows un-ambiguously that...

This talk will introduce piecewise-deterministic Markov processes, and show how they can be used to develop novel, continuous-time, variants of MCMC or SMC. A particular motivation for this work is to develop Monte Carlo methods that can sample from a posterior and that scale well to large-data.

Equilibrium and Non-equilibrium Monte Carlo Simulations of Microphases and Cluster Crystals by Kai Zhang Department of Chemistry Duke University