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We introduce an exact Monte Carlo approach to the statistics of discrete quantum systems which does not rely on the standard fragmentation of the imaginary time, or any small parameter. The method deals with discrete objects, kinks,…
A general scheme for devising efficient cluster dynamics proposed in a previous letter [Phys.Rev.Lett. 72, 1541 (1994)] is extensively discussed. In particular the strong connection among equilibrium properties of clusters and dynamic…
We offer a new proposal for the Monte Carlo treatment of many-fermion systems in continuous space. It is based upon Diffusion Monte Carlo with significant modifications: correlated pairs of random walkers that carry opposite signs;…
Standard Monte Carlo computation is widely known to exhibit a canonical square-root convergence speed in terms of sample size. Two recent techniques, one based on control variate and one on importance sampling, both derived from an…
We present a sequential Monte Carlo sampler for coalescent based Bayesian hierarchical clustering. The model is appropriate for multivariate non-\iid data and our approach offers a substantial reduction in computational cost when compared…
Monte Carlo simulation is one of the most important tools in the study of diffusion processes. For constant diffusion coefficients, an appropriate Gaussian distribution of particle's steplengths can generate exact results, when compared…
In this work, we developed an efficient approach to compute ensemble averages in systems with pairwise-additive energetic interactions between the entities. Methods involving full enumeration of the configuration space result in exponential…
An analogy between combinatorial chemistry and Monte Carlo computer simulation is pursued. Examples of how to design libraries for both materials discovery and protein molecular evolution are given. For materials discovery, the concept of…
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 molecular dynamics ensemble…
The effect of surface roughness on the structure of liquid crystalline fluids near solid substrates is studied by Monte Carlo simulations. The liquid crystal is modelled as a fluid of soft ellipsoidal molecules and the substrate is modelled…
A new Monte Carlo method has been implemented to describe the angular and polarization distributions of anisotropic liquids, like water and linear alkylbenzene, by considering orientational fluctuations of polarizability tensors. The…
The implementation and reliability of a quadratic diffusion Monte Carlo method for the study of ground-state properties of atoms are discussed. We show in the simple yet non-trivial calculation of the binding energy of the Li atom that the…
Canonical ensemble Monte Carlo calculations have been carried out on spheres with two different length scales. Radial distribution functions at various temperatures and densities were computed and compared. Preliminary results indicate that…
While boundary plasmas in present-day tokamaks generally fall in a fluid regime, neutral species near the boundary often require kinetic models due to long mean-free-paths compared to characteristic spatial scales in the region. Monte-Carlo…
Monte-Carlo simulations are routinely used for estimating the scaling exponents of complex systems. However, due to finite-size effects, determining the exponent values is often difficult and not reliable. Here we present a novel technique…
The classical method of determining the atomic structure of complex molecules by analyzing diffraction patterns is currently undergoing drastic developments. Modern techniques for producing extremely bright and coherent X-ray lasers allow a…
Monte Carlo evaluation is used to calculate heavy-ion elastic scattering including the center-of-mass correction and the Coulomb interaction.Angular distributions are presented for a number of nuclear pairs over a wide energy range using…
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincblende structures of manganese oxide using fixed node diffusion Monte Carlo (DMC). Manganese oxide is a correlated, antiferromagnetic material…
The main purpose of percolation theory is to model phase transitions in a variety of random systems, which is highly valuable in fields related to materials physics, biology, or otherwise unrelated areas like oil extraction or even quantum…
A novel scheme for Zernike-type hard X-ray phase-contrast imaging is proposed. The scheme relies on X-ray dynamical diffraction in a two-block crystal system with parallel crystal plates of equal thickness. A phase shifter providing a…