Related papers: An Efficient Monte Carlo Algorithm for Determining…
In this work we propose a hierarchy of Monte Carlo methods for sampling equilibrium properties of stochastic lattice systems with competing short and long range interactions. Each Monte Carlo step is composed by two or more sub - steps…
The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and…
We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
Monte Carlo (MC) simulations are the standard tool for describing jet-like multi-particle final states. To apply them to the simulation of medium-modified jets in heavy ion collisions, a probabilistic implementation of medium-induced…
Fixed-node diffusion Monte Carlo (DMC) is a stochastic algorithm for finding the lowest energy many-fermion wave function with the same nodal surface as a chosen trial function. It has proved itself among the most accurate methods available…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…
A new method, based on the simulated annealing algorithm and aimed at the inverse problem in the analysis of intergalactic (interstellar) complex spectra of hydrogen and metal lines, is presented. We consider the process of line formation…
Nanocrystalline (NC) materials are intrinsically unstable against grain growth. Significant research efforts have been dedicated to suppressing the grain growth by solute segregation, including the pursuit of a special NC structure that…
We present a method to generate realistic, three-dimensional networks of crosslinked semiflexible polymers. The free energy of these networks is obtained from the force-extension characteristics of the individual polymers and their…
We have used diffusion quantum Monte Carlo (DMC) calculations to study the pressure-induced phase transition from the diamond to $\beta$-tin structure in silicon. The calculations employ the pseudopotential technique and systematically…
Current trends in parallel processors call for the design of efficient massively parallel algorithms for scientific computing. Parallel algorithms for Monte Carlo simulations of thermodynamic ensembles of particles have received little…
The dynamical triangulations approach to quantum gravity is investigated in detail for the first time in five dimensions. In this case, the most general action that is linear in components of the f-vector has three terms. It was suspected…
Space filling designs are central to studying complex systems in various areas of science. They are used for obtaining an overall understanding of the behaviour of the response over the input space, model construction and uncertainty…
Random non-commutative geometries are introduced by integrating over the space of Dirac operators that form a spectral triple with a fixed algebra and Hilbert space. The cases with the simplest types of Clifford algebra are investigated…
With the recently emerging global interest in building a next generation of circular electron-positron colliders to study the properties of the Higgs boson, and other important topics in particle physics at ultra-high beam energies, it is…
In this study we demonstrate for the first time that the unified Monte Carlo approach can be applied to model gas-grain chemistry in large reaction networks. Specifically, we build a time-dependent gas-grain chemical model of the…
The structure of a polystyrene matrix filled with tightly cross-linked polystyrene nanoparticles, forming an athermal nanocomposite system, is investigated by means of a Monte Carlo sampling formalism. The polymer chains are represented as…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…