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For the first time, we report a unified microscopic-macroscopic Monte Carlo simulation of gas-grain chemistry in cold interstellar clouds in which both the gas-phase and the grain surface chemistry are simulated by a stochastic technique.…
The search for two-dimensional (2D) magnetic materials has attracted a great deal of attention because of the experimental synthesis of 2D CrI$_3$, which has a measured Curie temperature of 45 K. Often times, these monolayers have a higher…
The temporal evolution of a dilute granular gas, both in a compressible flow (uniform longitudinal flow) and in an incompressible flow (uniform shear flow), is investigated by means of the direct simulation Monte Carlo method to solve the…
We simulate a molecular Bose-Einstein condensate in the strongly dipolar regime, observing the existence of self-bound droplets, as well as their splitting into multiple droplets by confinement-induced frustration. Our quantum Monte Carlo…
Monte Carlo simulation results for unitary matrix quantum mechanics, describing two-dimensional Yang-Mills theory coupled to a finite density of non-dynamical quarks (adjoint Coulomb gas), are presented. We characterize the deconfining…
We investigate both ensemble and time-averaged mean-squared displacements of particles in a polydisperse granular system in a homogeneous cooling state. The system contains an arbitrary number of species of different sizes and masses. The…
Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating the electronic properties of molecules and materials, yet it often remains a challenge to economically compute forces using this technique. As a…
Ultracold atomic Fermi gases have been a popular topic of research, with attention being paid recently to two-dimensional (2D) gases. In this work, we perform T=0 ab initio diffusion Monte Carlo calculations for a strongly interacting…
A new approach to simulating rotational cooling using a direct simulation Monte Carlo (DSMC) method is described and applied to the rotational cooling of ammonia seeded into a helium supersonic jet. The method makes use of ab initio…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
A revised and greatly improved version of the 3D continuum radiative transfer code MC3D is presented. It is based on the Monte-Carlo method and solves the radiative transfer problem self-consistently. It is designed for the simulation of…
Monolayer MnO$_2$ is one of the few predicted two-dimensional (2D) ferromagnets that has been experimentally synthesized and is commercially available. The Mermin-Wagner theorem states that magnetic order in a 2D material cannot persist…
We present Monte Carlo and Langevin micromagnetic calculations to investigate thermal switching of single-domain ferromagnetic particles. For the Monte Carlo study we place particular emphasis on the probability that the magnetization does…
Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying…
Previous works have controversially claimed near-room temperature ferromagnetism in two-dimensional (2D) VSe$_2$, with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
Quantum Monte Carlo simulations of a two-component Bose mixture of trapped dipolar atoms of identical masses and dipole moments, provide numerical evidence of de-mixing at low finite temperatures. De-mixing occurs as a consequence of…
We use quantum Monte Carlo simulations to determine the finite temperature phase diagram and to investigate the thermal and quantum melting of stripe phases in a two-dimensional hard-core boson model. At half filling and low temperatures…
The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0…
To study epitaxial thin-film growth, a new model is introduced and extensive kinetic Monte Carlo simulations performed for a wide range of fluxes and temperatures. Varying the deposition conditions, a rich growth diagram is found. The model…